N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C25H16N6O2S — CID 58026683

IUPACN-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4ccccc4s3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C25H16N6O2S/c32-22(31-25-28-17-9-3-4-11-20(17)34-25)16-8-5-10-18-21(16)29-24(27-18)30-23(33)19-12-14-6-1-2-7-15(14)13-26-19/h1-13H,(H,28,31,32)(H2,27,29,30,33)
InChIKeyAXRDWPKFDRECFY-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.23
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026683) has the molecular formula C25H16N6O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026683
Molecular FormulaC25H16N6O2S
Molecular Weight464.51 g/mol
Exact Mass464.11
IUPAC NameN-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3nc4ccccc4s3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C25H16N6O2S/c32-22(31-25-28-17-9-3-4-11-20(17)34-25)16-8-5-10-18-21(16)29-24(27-18)30-23(33)19-12-14-6-1-2-7-15(14)13-26-19/h1-13H,(H,28,31,32)(H2,27,29,30,33)
InChIKeyAXRDWPKFDRECFY-UHFFFAOYSA-N
XLogP5.23
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026641
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
CID 143294037
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
CID 58724504
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
CID 11857462
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
N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190946
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190915
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-(1,3-benzothiazol-2-yl)-1H-indole-2-carboxamide
CID 43397690
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026683) is N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3nc4ccccc4s3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is AXRDWPKFDRECFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O2S/c32-22(31-25-28-17-9-3-4-11-20(17)34-25)16-8-5-10-18-21(16)29-24(27-18)30-23(33)19-12-14-6-1-2-7-15(14)13-26-19/h1-13H,(H,28,31,32)(H2,27,29,30,33).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).