[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate

C30H25N9O4S — CID 87332273

IUPAC[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate
SMILESCn1ccnc1CN1CCc2nc(NC(=O)c3cccc4[nH]c(OC(=O)c5cc6ccccc6c(C(N)=O)n5)nc34)sc2C1
InChIInChI=1S/C30H25N9O4S/c1-38-12-10-32-23(38)15-39-11-9-19-22(14-39)44-30(35-19)37-27(41)18-7-4-8-20-24(18)36-29(34-20)43-28(42)21-13-16-5-2-3-6-17(16)25(33-21)26(31)40/h2-8,10,12-13H,9,11,14-15H2,1H3,(H2,31,40)(H,34,36)(H,35,37,41)
InChIKeyGCVOLLOJCXPMFY-UHFFFAOYSA-N
MW607.66 g/mol
LogP3.43
Rot. Bonds7

About [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate

[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate (PubChem CID 87332273) has the molecular formula C30H25N9O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate
PubChem CID87332273
Molecular FormulaC30H25N9O4S
Molecular Weight607.66 g/mol
Exact Mass607.18
IUPAC Name[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate
SMILESCn1ccnc1CN1CCc2nc(NC(=O)c3cccc4[nH]c(OC(=O)c5cc6ccccc6c(C(N)=O)n5)nc34)sc2C1
InChIInChI=1S/C30H25N9O4S/c1-38-12-10-32-23(38)15-39-11-9-19-22(14-39)44-30(35-19)37-27(41)18-7-4-8-20-24(18)36-29(34-20)43-28(42)21-13-16-5-2-3-6-17(16)25(33-21)26(31)40/h2-8,10,12-13H,9,11,14-15H2,1H3,(H2,31,40)(H,34,36)(H,35,37,41)
InChIKeyGCVOLLOJCXPMFY-UHFFFAOYSA-N
XLogP3.43
TPSA174.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate with MolForge

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Related Compounds

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-[(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-[(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-[(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
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
5-amino-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)naphthalene-1-carboxamide
CID 167840338
N-[4-[2-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190682
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-methylpyrazine-2-carboxamide
CID 18074462
2-amino-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 87639755

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate?
The IUPAC name of [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate (CID 87332273) is [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate.
What is the SMILES notation for [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate?
The canonical SMILES for [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate is Cn1ccnc1CN1CCc2nc(NC(=O)c3cccc4[nH]c(OC(=O)c5cc6ccccc6c(C(N)=O)n5)nc34)sc2C1.
What is the InChIKey of [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate?
The InChIKey is GCVOLLOJCXPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O4S/c1-38-12-10-32-23(38)15-39-11-9-19-22(14-39)44-30(35-19)37-27(41)18-7-4-8-20-24(18)36-29(34-20)43-28(42)21-13-16-5-2-3-6-17(16)25(33-21)26(31)40/h2-8,10,12-13H,9,11,14-15H2,1H3,(H2,31,40)(H,34,36)(H,35,37,41).
What are the key properties of [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate?
[4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]-1H-benzimidazol-2-yl] 1-carbamoylisoquinoline-3-carboxylate is sourced from PubChem (CID 87332273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).