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

C30H27N5O4S — CID 25190526

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C30H27N5O4S/c1-34(29(38)21-10-6-3-7-11-21)22-12-13-24-23(18-22)32-30(35(24)17-16-26(31)36)33-28(37)25-14-15-27(40-25)39-19-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3,(H2,31,36)(H,32,33,37)
InChIKeyWPELVGOARBYVTB-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.08
Rot. Bonds10

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide (PubChem CID 25190526) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide
PubChem CID25190526
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C30H27N5O4S/c1-34(29(38)21-10-6-3-7-11-21)22-12-13-24-23(18-22)32-30(35(24)17-16-26(31)36)33-28(37)25-14-15-27(40-25)39-19-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3,(H2,31,36)(H,32,33,37)
InChIKeyWPELVGOARBYVTB-UHFFFAOYSA-N
XLogP5.08
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.08
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-phenylmethoxythiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide (CID 25190526) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide?
The InChIKey is WPELVGOARBYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-34(29(38)21-10-6-3-7-11-21)22-12-13-24-23(18-22)32-30(35(24)17-16-26(31)36)33-28(37)25-14-15-27(40-25)39-19-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3,(H2,31,36)(H,32,33,37).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylmethoxythiophene-2-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 5.08, 10 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-phenylmethoxythiophene-2-carboxamide is sourced from PubChem (CID 25190526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).