ISDA: 2YDK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YDK

IUPAC Name: 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@H]1CCCNC1)c1csc(-c2ccccc2)c1

InChI: InChI=1S/C16H18N2OS/c19-16(18-14-7-4-8-17-10-14)13-9-15(20-11-13)12-5-2-1-3-6-12/h1-3,5-6,9,11,14,17H,4,7-8,10H2,(H,18,19)/t14-/m0/s1

InChI Key: SFLJXRBELPBAQW-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O2 S

Molecular weight: 344.431

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(carbamoylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
OpenEye OEToolkits	1.7.0	2-(aminocarbonylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N
SMILES_CANONICAL	CACTVS	3.370	NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3
SMILES	CACTVS	3.370	NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3
InChI	InChI	1.03	InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
InChIKey	InChI	1.03	UXZRCIBKIDILEF-LBPRGKRZSA-N

Chemical Database Mapping