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

C31H27N5O3S — CID 25190548

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C31H27N5O3S/c1-35(30(39)22-10-6-3-7-11-22)23-13-16-26-25(20-23)33-31(36(26)19-18-28(32)37)34-29(38)27-17-15-24(40-27)14-12-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H2,32,37)(H,33,34,38)/b14-12+
InChIKeyJEDOYASWEYRMNO-WYMLVPIESA-N
MW549.66 g/mol
LogP5.67
Rot. Bonds9

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide (PubChem CID 25190548) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
PubChem CID25190548
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C31H27N5O3S/c1-35(30(39)22-10-6-3-7-11-22)23-13-16-26-25(20-23)33-31(36(26)19-18-28(32)37)34-29(38)27-17-15-24(40-27)14-12-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H2,32,37)(H,33,34,38)/b14-12+
InChIKeyJEDOYASWEYRMNO-WYMLVPIESA-N
XLogP5.67
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-phenylethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide (CID 25190548) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]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-phenylethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3)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-phenylethenyl]thiophene-2-carboxamide?
The InChIKey is JEDOYASWEYRMNO-WYMLVPIESA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-35(30(39)22-10-6-3-7-11-22)23-13-16-26-25(20-23)33-31(36(26)19-18-28(32)37)34-29(38)27-17-15-24(40-27)14-12-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H2,32,37)(H,33,34,38)/b14-12+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).