ISDA: 7TTI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JUX

IUPAC Name: N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1ccc(-c2ccccc2)nn1)N(c1nccs1)C1CC1

InChI: InChI=1S/C18H16N4OS2/c23-17(22(14-6-7-14)18-19-10-11-24-18)12-25-16-9-8-15(20-21-16)13-4-2-1-3-5-13/h1-5,8-11,14H,6-7,12H2

InChI Key: LYZXMIZSIMXPSF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 N4 O S2

Molecular weight: 382.502

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-cyclopropyl-~{N}-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
InChI	InChI	1.03	InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKey	InChI	1.03	DPONSKCACOZTGN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
SMILES	CACTVS	3.385	Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4

Chemical Database Mapping