ISDA: 5YP5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4CZ

IUPAC Name: 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1

InChI: InChI=1S/C24H18N2O2S/c27-20(16-17-10-4-1-5-11-17)25-24-26-21(18-12-6-2-7-13-18)23(29-24)22(28)19-14-8-3-9-15-19/h1-15H,16H2,(H,25,26,27)

InChI Key: NAYAXYKACPILBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H30 N2 O4 S2

Molecular weight: 546.700

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 13

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
OpenEye OEToolkits	1.9.2	2-(4-ethylsulfonylphenyl)-N-[5-[2-(2-methylpropyl)phenyl]carbonyl-4-phenyl-1,3-thiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c2sc(c(c1ccccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(cc4)S(CC)(=O)=O)=O
InChI	InChI	1.03	InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)
InChIKey	InChI	1.03	JCEZUYLHQPJLPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1
SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4

Chemical Database Mapping

Database	Reference ID
PubChem	132473003