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

C35H27N7O2S — CID 58190739

IUPACN-[4-[2-[5-(quinolin-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(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C35H27N7O2S/c43-30(16-32-38-27-12-13-42(20-31(27)45-32)19-21-14-23-7-3-4-10-26(23)36-17-21)25-9-5-11-28-33(25)40-35(39-28)41-34(44)29-15-22-6-1-2-8-24(22)18-37-29/h1-11,14-15,17-18H,12-13,16,19-20H2,(H2,39,40,41,44)
InChIKeySVEDUXZBKKJRPJ-UHFFFAOYSA-N
MW609.72 g/mol
LogP6.35
Rot. Bonds7

About N-[4-[2-[5-(quinolin-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-(quinolin-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 58190739) has the molecular formula C35H27N7O2S and a molecular weight of 609.72 g/mol. Its IUPAC name is N-[4-[2-[5-(quinolin-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-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190739
Molecular FormulaC35H27N7O2S
Molecular Weight609.72 g/mol
Exact Mass609.19
IUPAC NameN-[4-[2-[5-(quinolin-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(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C35H27N7O2S/c43-30(16-32-38-27-12-13-42(20-31(27)45-32)19-21-14-23-7-3-4-10-26(23)36-17-21)25-9-5-11-28-33(25)40-35(39-28)41-34(44)29-15-22-6-1-2-8-24(22)18-37-29/h1-11,14-15,17-18H,12-13,16,19-20H2,(H2,39,40,41,44)
InChIKeySVEDUXZBKKJRPJ-UHFFFAOYSA-N
XLogP6.35
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[5-(quinolin-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

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
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-(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-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
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-7-ylethanone
CID 124037256
N-(4-methyl-1,3-thiazol-2-yl)-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 52920789
8-Benzo[b]thiophen-3-yl-quinoxaline-5-carboxylic acid [4-(4-methyl-piperazin-1-ylmethyl)-1H-imidazol-2-yl]-amide
CID 44515979
N-(4-methyl-1,3-thiazol-2-yl)-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide
CID 54582988

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(quinolin-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-(quinolin-3-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190739) is N-[4-[2-[5-(quinolin-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-(quinolin-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-(quinolin-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(Cc3cnc5ccccc5c3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-[5-(quinolin-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 SVEDUXZBKKJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N7O2S/c43-30(16-32-38-27-12-13-42(20-31(27)45-32)19-21-14-23-7-3-4-10-26(23)36-17-21)25-9-5-11-28-33(25)40-35(39-28)41-34(44)29-15-22-6-1-2-8-24(22)18-37-29/h1-11,14-15,17-18H,12-13,16,19-20H2,(H2,39,40,41,44).
What are the key properties of N-[4-[2-[5-(quinolin-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-(quinolin-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 609.72 g/mol, XLogP of 6.35, 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-(quinolin-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 58190739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).