N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C32H32N6O2S — CID 58190753

IUPACN-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H32N6O2S/c39-27(16-29-34-24-13-14-38(19-28(24)41-29)18-20-7-2-1-3-8-20)23-11-6-12-25-30(23)36-32(35-25)37-31(40)26-15-21-9-4-5-10-22(21)17-33-26/h4-6,9-12,15,17,20H,1-3,7-8,13-14,16,18-19H2,(H2,35,36,37,40)
InChIKeyDDFHHWDDOAUQAS-UHFFFAOYSA-N
MW564.72 g/mol
LogP6.18
Rot. Bonds7

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

N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190753) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190753
Molecular FormulaC32H32N6O2S
Molecular Weight564.72 g/mol
Exact Mass564.23
IUPAC NameN-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H32N6O2S/c39-27(16-29-34-24-13-14-38(19-28(24)41-29)18-20-7-2-1-3-8-20)23-11-6-12-25-30(23)36-32(35-25)37-31(40)26-15-21-9-4-5-10-22(21)17-33-26/h4-6,9-12,15,17,20H,1-3,7-8,13-14,16,18-19H2,(H2,35,36,37,40)
InChIKeyDDFHHWDDOAUQAS-UHFFFAOYSA-N
XLogP6.18
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(6-Benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]-4-thiazolecarboxamide
CID 25070901
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433805
2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 155551741
1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydroquinolin-4-one
CID 89726111
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
CID 89726266
5-[[4-(4-Methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
CID 90034208
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 118061135
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxamide
CID 118061209
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 118061212
5-[[4-(Imidazol-1-ylmethyl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
CID 118061341
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 124037255
N-[4-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670679

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190753) is N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(CC3CCCCC3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is DDFHHWDDOAUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2S/c39-27(16-29-34-24-13-14-38(19-28(24)41-29)18-20-7-2-1-3-8-20)23-11-6-12-25-30(23)36-32(35-25)37-31(40)26-15-21-9-4-5-10-22(21)17-33-26/h4-6,9-12,15,17,20H,1-3,7-8,13-14,16,18-19H2,(H2,35,36,37,40).
What are the key properties of N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 564.72 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).