N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C31H38N6OS — CID 129010726

IUPACN-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)NC5CCCC(Cn6c(C)nc7ccccc76)C5)CC43)cc2s1
InChIInChI=1S/C31H38N6OS/c1-18-32-26-8-3-4-9-28(26)37(18)17-20-6-5-7-23(14-20)34-31(38)22-11-12-25-24(15-22)30(36-35-25)21-10-13-27-29(16-21)39-19(2)33-27/h3-4,8-10,13,16,20,22-25,30,35-36H,5-7,11-12,14-15,17H2,1-2H3,(H,34,38)
InChIKeyXYLQXJFIQXOCHY-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.57
Rot. Bonds5

About N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010726) has the molecular formula C31H38N6OS and a molecular weight of 542.75 g/mol. Its IUPAC name is N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010726
Molecular FormulaC31H38N6OS
Molecular Weight542.75 g/mol
Exact Mass542.28
IUPAC NameN-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(C3NNC4CCC(C(=O)NC5CCCC(Cn6c(C)nc7ccccc76)C5)CC43)cc2s1
InChIInChI=1S/C31H38N6OS/c1-18-32-26-8-3-4-9-28(26)37(18)17-20-6-5-7-23(14-20)34-31(38)22-11-12-25-24(15-22)30(36-35-25)21-10-13-27-29(16-21)39-19(2)33-27/h3-4,8-10,13,16,20,22-25,30,35-36H,5-7,11-12,14-15,17H2,1-2H3,(H,34,38)
InChIKeyXYLQXJFIQXOCHY-UHFFFAOYSA-N
XLogP5.57
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide 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

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970761
3-(2-methyl-4-pyridinyl)-N-[3-(pyrazolo[4,5-c]pyridin-1-ylmethyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 129010723
N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 129010708
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970740
N-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970741
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
1-(cyclopentylmethyl)-2-methylbenzimidazole
CID 112728278
N-cyclohexyl-1-[1-(cyclohexylmethyl)benzimidazol-2-yl]piperidine-4-carboxamide
CID 46106517
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970715
N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76527357
N-(4-aminocyclohexyl)-2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 128823439
3-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 66009345

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010726) is N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1nc2ccc(C3NNC4CCC(C(=O)NC5CCCC(Cn6c(C)nc7ccccc76)C5)CC43)cc2s1.
What is the InChIKey of N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is XYLQXJFIQXOCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS/c1-18-32-26-8-3-4-9-28(26)37(18)17-20-6-5-7-23(14-20)34-31(38)22-11-12-25-24(15-22)30(36-35-25)21-10-13-27-29(16-21)39-19(2)33-27/h3-4,8-10,13,16,20,22-25,30,35-36H,5-7,11-12,14-15,17H2,1-2H3,(H,34,38).
What are the key properties of N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 542.75 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylbenzimidazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).