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

C32H24N6O3S — CID 58190947

IUPACN-[4-[2-(5-benzoyl-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(C(=O)c3ccccc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H24N6O3S/c39-26(16-28-34-23-13-14-38(18-27(23)42-28)31(41)19-7-2-1-3-8-19)22-11-6-12-24-29(22)36-32(35-24)37-30(40)25-15-20-9-4-5-10-21(20)17-33-25/h1-12,15,17H,13-14,16,18H2,(H2,35,36,37,40)
InChIKeyQBDXWAMWNJHGIH-UHFFFAOYSA-N
MW572.65 g/mol
LogP5.44
Rot. Bonds6

About N-[4-[2-(5-benzoyl-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-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190947) has the molecular formula C32H24N6O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[4-[2-(5-benzoyl-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-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190947
Molecular FormulaC32H24N6O3S
Molecular Weight572.65 g/mol
Exact Mass572.16
IUPAC NameN-[4-[2-(5-benzoyl-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(C(=O)c3ccccc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C32H24N6O3S/c39-26(16-28-34-23-13-14-38(18-27(23)42-28)31(41)19-7-2-1-3-8-19)22-11-6-12-24-29(22)36-32(35-24)37-30(40)25-15-20-9-4-5-10-21(20)17-33-25/h1-12,15,17H,13-14,16,18H2,(H2,35,36,37,40)
InChIKeyQBDXWAMWNJHGIH-UHFFFAOYSA-N
XLogP5.44
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-(5-benzoyl-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
1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 71678294
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-benzoyl-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-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190947) is N-[4-[2-(5-benzoyl-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-benzoyl-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-benzoyl-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(C(=O)c3ccccc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is QBDXWAMWNJHGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O3S/c39-26(16-28-34-23-13-14-38(18-27(23)42-28)31(41)19-7-2-1-3-8-19)22-11-6-12-24-29(22)36-32(35-24)37-30(40)25-15-20-9-4-5-10-21(20)17-33-25/h1-12,15,17H,13-14,16,18H2,(H2,35,36,37,40).
What are the key properties of N-[4-[2-(5-benzoyl-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-benzoyl-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 572.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-benzoyl-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 58190947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).