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

C31H29N9O2S — CID 58026479

IUPACN-[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
SMILESCCc1nc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)c(C)[nH]1
InChIInChI=1S/C31H29N9O2S/c1-3-26-33-17(2)24(34-26)15-40-12-11-21-25(16-40)43-31(36-21)39-28(41)20-9-6-10-22-27(20)37-30(35-22)38-29(42)23-13-18-7-4-5-8-19(18)14-32-23/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,33,34)(H,36,39,41)(H2,35,37,38,42)
InChIKeyQYUJTWNTXJKITQ-UHFFFAOYSA-N
MW591.70 g/mol
LogP5.22
Rot. Bonds7

About 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

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 (PubChem CID 58026479) has the molecular formula C31H29N9O2S and a molecular weight of 591.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58026479
Molecular FormulaC31H29N9O2S
Molecular Weight591.70 g/mol
Exact Mass591.22
IUPAC NameN-[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
SMILESCCc1nc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)c(C)[nH]1
InChIInChI=1S/C31H29N9O2S/c1-3-26-33-17(2)24(34-26)15-40-12-11-21-25(16-40)43-31(36-21)39-28(41)20-9-6-10-22-27(20)37-30(35-22)38-29(42)23-13-18-7-4-5-8-19(18)14-32-23/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,33,34)(H,36,39,41)(H2,35,37,38,42)
InChIKeyQYUJTWNTXJKITQ-UHFFFAOYSA-N
XLogP5.22
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190831
N-[4-[2-(5-propylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190886
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-[(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-[(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-(1H-imidazol-2-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87638865
[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
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-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 87639848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(NC(=O)c6cc7ccccc7cn6)nc45)sc3C2)c(C)[nH]1.
What is the InChIKey of 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?
The InChIKey is QYUJTWNTXJKITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O2S/c1-3-26-33-17(2)24(34-26)15-40-12-11-21-25(16-40)43-31(36-21)39-28(41)20-9-6-10-22-27(20)37-30(35-22)38-29(42)23-13-18-7-4-5-8-19(18)14-32-23/h4-10,13-14H,3,11-12,15-16H2,1-2H3,(H,33,34)(H,36,39,41)(H2,35,37,38,42).
What are the key properties of 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?
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 has a molecular weight of 591.70 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58026479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).