N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide

C32H29N5O4S — CID 25190554

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1
InChIInChI=1S/C32H29N5O4S/c1-36(31(40)22-6-4-3-5-7-22)23-11-16-27-26(20-23)34-32(37(27)19-18-29(33)38)35-30(39)28-17-15-25(42-28)14-10-21-8-12-24(41-2)13-9-21/h3-17,20H,18-19H2,1-2H3,(H2,33,38)(H,34,35,39)/b14-10+
InChIKeyWZSMWQDFBNKCKK-GXDHUFHOSA-N
MW579.68 g/mol
LogP5.68
Rot. Bonds10

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190554) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide
PubChem CID25190554
Molecular FormulaC32H29N5O4S
Molecular Weight579.68 g/mol
Exact Mass579.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1
InChIInChI=1S/C32H29N5O4S/c1-36(31(40)22-6-4-3-5-7-22)23-11-16-27-26(20-23)34-32(37(27)19-18-29(33)38)35-30(39)28-17-15-25(42-28)14-10-21-8-12-24(41-2)13-9-21/h3-17,20H,18-19H2,1-2H3,(H2,33,38)(H,34,35,39)/b14-10+
InChIKeyWZSMWQDFBNKCKK-GXDHUFHOSA-N
XLogP5.68
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.68
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-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide (CID 25190554) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]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-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide is COc1ccc(/C=C/c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is WZSMWQDFBNKCKK-GXDHUFHOSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-36(31(40)22-6-4-3-5-7-22)23-11-16-27-26(20-23)34-32(37(27)19-18-29(33)38)35-30(39)28-17-15-25(42-28)14-10-21-8-12-24(41-2)13-9-21/h3-17,20H,18-19H2,1-2H3,(H2,33,38)(H,34,35,39)/b14-10+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 5.68, 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-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).