ISDA: 9QSL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JAA

IUPAC Name: ~{N}-(5-aminocarbonyl-1~{H}-pyrrol-3-yl)-2-(aminomethyl)-1,3-thiazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc[nH]c1)c1cncs1

InChI: InChI=1S/C8H7N3OS/c12-8(7-4-10-5-13-7)11-6-1-2-9-3-6/h1-5,9H,(H,11,12)

InChI Key: HACZFNFDEYKTJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H11 N5 O2 S

Molecular weight: 265.292

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(5-aminocarbonyl-1~{H}-pyrrol-3-yl)-2-(aminomethyl)-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H11N5O2S/c11-2-8-14-4-7(18-8)10(17)15-5-1-6(9(12)16)13-3-5/h1,3-4,13H,2,11H2,(H2,12,16)(H,15,17)
InChIKey	InChI	1.06	AHVSCXNXKFVDHZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1sc(cn1)C(=O)Nc2c[nH]c(c2)C(N)=O
SMILES	CACTVS	3.385	NCc1sc(cn1)C(=O)Nc2c[nH]c(c2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c[nH]c1C(=O)N)NC(=O)c2cnc(s2)CN
SMILES	OpenEye OEToolkits	2.0.7	c1c(c[nH]c1C(=O)N)NC(=O)c2cnc(s2)CN

Chemical Database Mapping

Database	Reference ID
PubChem	167888622