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

C31H25N7O2S — CID 58190967

IUPACN-[4-[2-[5-(pyridin-3-ylmethyl)-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(Cc3cccnc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C31H25N7O2S/c39-26(14-28-34-23-10-12-38(18-27(23)41-28)17-19-5-4-11-32-15-19)22-8-3-9-24-29(22)36-31(35-24)37-30(40)25-13-20-6-1-2-7-21(20)16-33-25/h1-9,11,13,15-16H,10,12,14,17-18H2,(H2,35,36,37,40)
InChIKeyPRRQMFSZQKFDLG-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.20
Rot. Bonds7

About N-[4-[2-[5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190967) has the molecular formula C31H25N7O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is N-[4-[2-[5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190967
Molecular FormulaC31H25N7O2S
Molecular Weight559.66 g/mol
Exact Mass559.18
IUPAC NameN-[4-[2-[5-(pyridin-3-ylmethyl)-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(Cc3cccnc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C31H25N7O2S/c39-26(14-28-34-23-10-12-38(18-27(23)41-28)17-19-5-4-11-32-15-19)22-8-3-9-24-29(22)36-31(35-24)37-30(40)25-13-20-6-1-2-7-21(20)16-33-25/h1-9,11,13,15-16H,10,12,14,17-18H2,(H2,35,36,37,40)
InChIKeyPRRQMFSZQKFDLG-UHFFFAOYSA-N
XLogP5.20
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[5-(pyridin-3-ylmethyl)-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

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 117739351
N-(6-Benzoyl-1H-benzimidazol-2-yl)-2-[1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]-4-thiazolecarboxamide
CID 25070901
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
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
8-Isoquinolin-4-yl-quinoxaline-5-carboxylic acid [4-(4-methyl-piperazin-1-ylmethyl)-1H-imidazol-2-yl]-amide
CID 44515976
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190967) is N-[4-[2-[5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(Cc3cccnc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is PRRQMFSZQKFDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2S/c39-26(14-28-34-23-10-12-38(18-27(23)41-28)17-19-5-4-11-32-15-19)22-8-3-9-24-29(22)36-31(35-24)37-30(40)25-13-20-6-1-2-7-21(20)16-33-25/h1-9,11,13,15-16H,10,12,14,17-18H2,(H2,35,36,37,40).
What are the key properties of N-[4-[2-[5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 559.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(pyridin-3-ylmethyl)-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 58190967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).