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

C28H25N7O3S — CID 25190564

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
InChIInChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+
InChIKeyWJBUFDKGSWMSRI-SDNWHVSQSA-N
MW539.62 g/mol
LogP4.33
Rot. Bonds9

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide (PubChem CID 25190564) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide
PubChem CID25190564
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
InChIInChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+
InChIKeyWJBUFDKGSWMSRI-SDNWHVSQSA-N
XLogP4.33
TPSA128.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide (CID 25190564) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?
The InChIKey is WJBUFDKGSWMSRI-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).