ISDA: 9MC0

A1ENX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENX

IUPAC Name: [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cnc(Nc2nccc(-c3ccc4scnc4c3)n2)s1)N1CCNCC1

InChI: InChI=1S/C19H17N7OS2/c27-17(26-7-5-20-6-8-26)16-10-22-19(29-16)25-18-21-4-3-13(24-18)12-1-2-15-14(9-12)23-11-28-15/h1-4,9-11,20H,5-8H2,(H,21,22,24,25)

InChI Key: MHZOBCKICNWSDT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 F N7 O S2

Molecular weight: 441.505

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16FN7OS2/c20-12-8-22-18(25-16(12)11-1-2-14-13(7-11)24-10-29-14)26-19-23-9-15(30-19)17(28)27-5-3-21-4-6-27/h1-2,7-10,21H,3-6H2,(H,22,23,25,26)
InChIKey	InChI	1.06	OEDROIFJDAHTCX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES	CACTVS	3.385	Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ncc(s4)C(=O)N5CCNCC5)F)ncs2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ncc(s4)C(=O)N5CCNCC5)F)ncs2

Feedback Form