N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide

C31H33N7O2S — CID 163412144

IUPACN-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)C1=CC2=CC=CCC2C=N1
InChIInChI=1S/C31H33N7O2S/c39-28(37-31-34-23-13-14-38(18-26(23)41-31)17-19-7-2-1-3-8-19)22-11-6-12-24-27(22)35-30(33-24)36-29(40)25-15-20-9-4-5-10-21(20)16-32-25/h4-6,9,11-12,15-16,19,21H,1-3,7-8,10,13-14,17-18H2,(H,34,37,39)(H2,33,35,36,40)
InChIKeyABJZBCVRKSBKPV-UHFFFAOYSA-N
MW567.72 g/mol
LogP5.62
Rot. Bonds6

About N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide

N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide (PubChem CID 163412144) has the molecular formula C31H33N7O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide
PubChem CID163412144
Molecular FormulaC31H33N7O2S
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC NameN-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)C1=CC2=CC=CCC2C=N1
InChIInChI=1S/C31H33N7O2S/c39-28(37-31-34-23-13-14-38(18-26(23)41-31)17-19-7-2-1-3-8-19)22-11-6-12-24-27(22)35-30(33-24)36-29(40)25-15-20-9-4-5-10-21(20)16-32-25/h4-6,9,11-12,15-16,19,21H,1-3,7-8,10,13-14,17-18H2,(H,34,37,39)(H2,33,35,36,40)
InChIKeyABJZBCVRKSBKPV-UHFFFAOYSA-N
XLogP5.62
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-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-[4-[[5-[[(2S)-2,4-dimethoxycyclohexyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 143293801
2-amino-N-[5-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639426
2-amino-N-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87640076
2-amino-N-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639848
2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87640312
2-amino-N-[5-(1H-imidazol-2-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87638865
N-[4-[[5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026479
2-amino-N-[5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639778
2-amino-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 87639755
N-[5-(naphthalen-1-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531362
5-amino-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)naphthalene-1-carboxamide
CID 167840338
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyclopentylsulfanylpyridine-3-carboxamide
CID 55883618

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide?
The IUPAC name of N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide (CID 163412144) is N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)C1=CC2=CC=CCC2C=N1.
What is the InChIKey of N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide?
The InChIKey is ABJZBCVRKSBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2S/c39-28(37-31-34-23-13-14-38(18-26(23)41-31)17-19-7-2-1-3-8-19)22-11-6-12-24-27(22)35-30(33-24)36-29(40)25-15-20-9-4-5-10-21(20)16-32-25/h4-6,9,11-12,15-16,19,21H,1-3,7-8,10,13-14,17-18H2,(H,34,37,39)(H2,33,35,36,40).
What are the key properties of N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide?
N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide has a molecular weight of 567.72 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl]-8,8a-dihydroisoquinoline-3-carboxamide is sourced from PubChem (CID 163412144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).