ISDA: 7LLZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y61

IUPAC Name: N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccc(-c2cccs2)c1)c1cccc(NC2CNC2)c1

InChI: InChI=1S/C21H21N3OS/c25-21(17-6-2-7-18(11-17)24-19-13-22-14-19)23-12-15-4-1-5-16(10-15)20-8-3-9-26-20/h1-11,19,22,24H,12-14H2,(H,23,25)

InChI Key: IXKGOLSQNQEOBC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H30 N4 O2 S

Molecular weight: 462.607

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-ylamino)-2-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
InChI	InChI	1.03	InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKey	InChI	1.03	XOTUFJPCITWJHW-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4

Chemical Database Mapping

Database	Reference ID
PubChem	155801622