ISDA: 9PRF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CJJ

IUPAC Name: N-[3-(3-{[(2R)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccon1

InChI: InChI=1S/C10H8N2O2/c13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8/h1-7H,(H,11,13)

InChI Key: FHWATVOZWKYOLM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O4

Molecular weight: 341.361

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[3-(3-{[(2R)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	5-methyl-~{N}-[3-[3-[[(2~{R})-2-oxidanylbutyl]amino]-3-oxidanylidene-prop-1-ynyl]phenyl]-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CC)ccc1
InChI	InChI	1.06	InChI=1S/C18H19N3O4/c1-3-15(22)11-19-17(23)8-7-13-5-4-6-14(10-13)20-18(24)16-9-12(2)25-21-16/h4-6,9-10,15,22H,3,11H2,1-2H3,(H,19,23)(H,20,24)/t15-/m1/s1
InChIKey	InChI	1.06	DGIPRXQUEIVMND-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1
SMILES	CACTVS	3.385	CC[CH](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC[C@H](CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O