N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide

C27H27N5O4S — CID 25190523

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide
SMILESCC(C)C(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIInChI=1S/C27H27N5O4S/c1-16(2)24(34)21-11-12-22(37-21)25(35)30-27-29-19-15-18(9-10-20(19)32(27)14-13-23(28)33)31(3)26(36)17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,28,33)(H,29,30,35)
InChIKeyPUQHWQFKZDOVQP-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.34
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide (PubChem CID 25190523) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide
PubChem CID25190523
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide
SMILESCC(C)C(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIInChI=1S/C27H27N5O4S/c1-16(2)24(34)21-11-12-22(37-21)25(35)30-27-29-19-15-18(9-10-20(19)32(27)14-13-23(28)33)31(3)26(36)17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,28,33)(H,29,30,35)
InChIKeyPUQHWQFKZDOVQP-UHFFFAOYSA-N
XLogP4.34
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide (CID 25190523) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide is CC(C)C(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide?
The InChIKey is PUQHWQFKZDOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-16(2)24(34)21-11-12-22(37-21)25(35)30-27-29-19-15-18(9-10-20(19)32(27)14-13-23(28)33)31(3)26(36)17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,28,33)(H,29,30,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methylpropanoyl)thiophene-2-carboxamide is sourced from PubChem (CID 25190523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).