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

C29H23N7O3S — CID 25190544

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O
InChIInChI=1S/C29H23N7O3S/c1-35(28(39)19-5-3-2-4-6-19)21-7-8-23-22(14-21)33-29(36(23)12-11-26(31)37)34-27(38)25-10-9-24(40-25)20-13-18(15-30)16-32-17-20/h2-10,13-14,16-17H,11-12H2,1H3,(H2,31,37)(H,33,34,38)
InChIKeyPKTNBTZGPAUVEF-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.44
Rot. Bonds8

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 25190544) has the molecular formula C29H23N7O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide
PubChem CID25190544
Molecular FormulaC29H23N7O3S
Molecular Weight549.62 g/mol
Exact Mass549.16
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O
InChIInChI=1S/C29H23N7O3S/c1-35(28(39)19-5-3-2-4-6-19)21-7-8-23-22(14-21)33-29(36(23)12-11-26(31)37)34-27(38)25-10-9-24(40-25)20-13-18(15-30)16-32-17-20/h2-10,13-14,16-17H,11-12H2,1H3,(H2,31,37)(H,33,34,38)
InChIKeyPKTNBTZGPAUVEF-UHFFFAOYSA-N
XLogP4.44
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.44
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-(5-cyano-3-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide (CID 25190544) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide?
The InChIKey is PKTNBTZGPAUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3S/c1-35(28(39)19-5-3-2-4-6-19)21-7-8-23-22(14-21)33-29(36(23)12-11-26(31)37)34-27(38)25-10-9-24(40-25)20-13-18(15-30)16-32-17-20/h2-10,13-14,16-17H,11-12H2,1H3,(H2,31,37)(H,33,34,38).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(5-cyano-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.44, 8 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-(5-cyano-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 25190544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).