N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide

C21H26N4O2S — CID 55430565

IUPACN-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(C)CC(NC(=O)CCCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O2S/c1-14(2)12-18(20-24-16-6-3-4-7-17(16)25-20)23-19(26)8-5-10-22-21(27)15-9-11-28-13-15/h3-4,6-7,9,11,13-14,18H,5,8,10,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyOVNXEPLBJCRCAD-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.04
Rot. Bonds9

About N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 55430565) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID55430565
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(C)CC(NC(=O)CCCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O2S/c1-14(2)12-18(20-24-16-6-3-4-7-17(16)25-20)23-19(26)8-5-10-22-21(27)15-9-11-28-13-15/h3-4,6-7,9,11,13-14,18H,5,8,10,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyOVNXEPLBJCRCAD-UHFFFAOYSA-N
XLogP4.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 40790316
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
CID 91639707
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)propanamide
CID 91638824
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18116431
benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
CID 55939947
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 55430587
4-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-methoxybutanamide;dihydrochloride
CID 120594898

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 55430565) is N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide is CC(C)CC(NC(=O)CCCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is OVNXEPLBJCRCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)12-18(20-24-16-6-3-4-7-17(16)25-20)23-19(26)8-5-10-22-21(27)15-9-11-28-13-15/h3-4,6-7,9,11,13-14,18H,5,8,10,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 55430565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).