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

C31H32N6O2S — CID 58190772

IUPACN-[4-[2-[5-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CC)CN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
InChIInChI=1S/C31H32N6O2S/c1-3-19(4-2)17-37-13-12-23-27(18-37)40-28(33-23)15-26(38)22-10-7-11-24-29(22)35-31(34-24)36-30(39)25-14-20-8-5-6-9-21(20)16-32-25/h5-11,14,16,19H,3-4,12-13,15,17-18H2,1-2H3,(H2,34,35,36,39)
InChIKeyGFKDVVDJFAXXCI-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.04
Rot. Bonds9

About N-[4-[2-[5-(2-ethylbutyl)-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-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190772) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-[2-[5-(2-ethylbutyl)-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-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190772
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC NameN-[4-[2-[5-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CC)CN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
InChIInChI=1S/C31H32N6O2S/c1-3-19(4-2)17-37-13-12-23-27(18-37)40-28(33-23)15-26(38)22-10-7-11-24-29(22)35-31(34-24)36-30(39)25-14-20-8-5-6-9-21(20)16-32-25/h5-11,14,16,19H,3-4,12-13,15,17-18H2,1-2H3,(H2,34,35,36,39)
InChIKeyGFKDVVDJFAXXCI-UHFFFAOYSA-N
XLogP6.04
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-thieno(3,2-d)pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 23661638
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070571
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070574
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
5-[4-(4-Methylpiperazin-1-yl)benzamido]-2-(quinolin-6-ylamino)thiazole-4-carboxamide
CID 72550629
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(2-ethylbutyl)-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-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190772) is N-[4-[2-[5-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCC(CC)CN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1.
What is the InChIKey of N-[4-[2-[5-(2-ethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is GFKDVVDJFAXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-3-19(4-2)17-37-13-12-23-27(18-37)40-28(33-23)15-26(38)22-10-7-11-24-29(22)35-31(34-24)36-30(39)25-14-20-8-5-6-9-21(20)16-32-25/h5-11,14,16,19H,3-4,12-13,15,17-18H2,1-2H3,(H2,34,35,36,39).
What are the key properties of N-[4-[2-[5-(2-ethylbutyl)-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-(2-ethylbutyl)-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 552.70 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(2-ethylbutyl)-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 58190772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).