(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

C21H19N3S — CID 7777130

IUPAC(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCCC[C@@H]21
InChIInChI=1S/C21H19N3S/c22-14-21(20-23-16-8-2-4-10-18(16)25-20)13-15-7-1-3-9-17(15)24-12-6-5-11-19(21)24/h1-4,7-10,19H,5-6,11-13H2/t19-,21+/m1/s1
InChIKeyLRFWRFJDCUXCJN-CTNGQTDRSA-N
MW345.47 g/mol
LogP4.67
Rot. Bonds1

About (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (PubChem CID 7777130) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
PubChem CID7777130
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCCC[C@@H]21
InChIInChI=1S/C21H19N3S/c22-14-21(20-23-16-8-2-4-10-18(16)25-20)13-15-7-1-3-9-17(15)24-12-6-5-11-19(21)24/h1-4,7-10,19H,5-6,11-13H2/t19-,21+/m1/s1
InChIKeyLRFWRFJDCUXCJN-CTNGQTDRSA-N
XLogP4.67
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 40730381
(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
CID 2470254
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 135612591
(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 51689308
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 9025350
1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol
CID 141093200
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 8006525
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The IUPAC name of (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (CID 7777130) is (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.
What is the SMILES notation for (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The canonical SMILES for (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is N#C[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCCC[C@@H]21.
What is the InChIKey of (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The InChIKey is LRFWRFJDCUXCJN-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H19N3S/c22-14-21(20-23-16-8-2-4-10-18(16)25-20)13-15-7-1-3-9-17(15)24-12-6-5-11-19(21)24/h1-4,7-10,19H,5-6,11-13H2/t19-,21+/m1/s1.
What are the key properties of (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile has a molecular weight of 345.47 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is sourced from PubChem (CID 7777130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).