N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide

C33H24N6O2S — CID 11857462

IUPACN-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC(C(=O)Nc1nc2ccccc2s1)c1ccccc1)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12
InChIInChI=1S/C33H24N6O2S/c40-31(23-13-8-15-26-29(23)38-30(36-26)27-17-21-11-4-5-12-22(21)18-34-27)35-19-24(20-9-2-1-3-10-20)32(41)39-33-37-25-14-6-7-16-28(25)42-33/h1-18,24H,19H2,(H,35,40)(H,36,38)(H,37,39,41)
InChIKeyWPAIEGNHRMGFGM-UHFFFAOYSA-N
MW568.66 g/mol
LogP6.54
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide

N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide (PubChem CID 11857462) has the molecular formula C33H24N6O2S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
PubChem CID11857462
Molecular FormulaC33H24N6O2S
Molecular Weight568.66 g/mol
Exact Mass568.17
IUPAC NameN-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC(C(=O)Nc1nc2ccccc2s1)c1ccccc1)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12
InChIInChI=1S/C33H24N6O2S/c40-31(23-13-8-15-26-29(23)38-30(36-26)27-17-21-11-4-5-12-22(21)18-34-27)35-19-24(20-9-2-1-3-10-20)32(41)39-33-37-25-14-6-7-16-28(25)42-33/h1-18,24H,19H2,(H,35,40)(H,36,38)(H,37,39,41)
InChIKeyWPAIEGNHRMGFGM-UHFFFAOYSA-N
XLogP6.54
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide (CID 11857462) is N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide is O=C(NCC(C(=O)Nc1nc2ccccc2s1)c1ccccc1)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is WPAIEGNHRMGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O2S/c40-31(23-13-8-15-26-29(23)38-30(36-26)27-17-21-11-4-5-12-22(21)18-34-27)35-19-24(20-9-2-1-3-10-20)32(41)39-33-37-25-14-6-7-16-28(25)42-33/h1-18,24H,19H2,(H,35,40)(H,36,38)(H,37,39,41).
What are the key properties of N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide?
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylamino)-3-oxo-2-phenylpropyl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).