N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide

C23H21N5O3S — CID 91611996

IUPACN-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H21N5O3S/c24-21(30)10-11-28-18-9-8-16(25-14-19(29)15-5-2-1-3-6-15)13-17(18)26-23(28)27-22(31)20-7-4-12-32-20/h1-9,12-13,25H,10-11,14H2,(H2,24,30)(H,26,27,31)
InChIKeyKMBLOQLBQUFICH-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.52
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 91611996) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID91611996
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H21N5O3S/c24-21(30)10-11-28-18-9-8-16(25-14-19(29)15-5-2-1-3-6-15)13-17(18)26-23(28)27-22(31)20-7-4-12-32-20/h1-9,12-13,25H,10-11,14H2,(H2,24,30)(H,26,27,31)
InChIKeyKMBLOQLBQUFICH-UHFFFAOYSA-N
XLogP3.52
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 91512119
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 91280683
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide
CID 91131728
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
CID 90731498
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 91174971
N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 91201943
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
CID 159567057
5-(2-methyl-1,3-oxazol-5-yl)-N-[1-(2-oxoethyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 91156914
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
CID 25190548
N-[1-[(2S)-2-methoxy-2-phenylethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 90819537
N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 91084715

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide (CID 91611996) is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide is NC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(NCC(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is KMBLOQLBQUFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-21(30)10-11-28-18-9-8-16(25-14-19(29)15-5-2-1-3-6-15)13-17(18)26-23(28)27-22(31)20-7-4-12-32-20/h1-9,12-13,25H,10-11,14H2,(H2,24,30)(H,26,27,31).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91611996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).