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

C29H25N5O4S — CID 25190525

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C29H25N5O4S/c1-33(28(37)19-8-4-2-5-9-19)20-12-13-23-22(18-20)31-29(34(23)17-16-25(30)35)32-27(36)24-14-15-26(39-24)38-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyFZABWTFNUIVAHO-UHFFFAOYSA-N
MW539.62 g/mol
LogP5.29
Rot. Bonds9

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide (PubChem CID 25190525) has the molecular formula C29H25N5O4S 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-phenoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide
PubChem CID25190525
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C29H25N5O4S/c1-33(28(37)19-8-4-2-5-9-19)20-12-13-23-22(18-20)31-29(34(23)17-16-25(30)35)32-27(36)24-14-15-26(39-24)38-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyFZABWTFNUIVAHO-UHFFFAOYSA-N
XLogP5.29
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.29
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-phenoxythiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide (CID 25190525) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide?
The InChIKey is FZABWTFNUIVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-33(28(37)19-8-4-2-5-9-19)20-12-13-23-22(18-20)31-29(34(23)17-16-25(30)35)32-27(36)24-14-15-26(39-24)38-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenoxythiophene-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 5.29, 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-phenoxythiophene-2-carboxamide is sourced from PubChem (CID 25190525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).