N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide

C24H33N5O3S — CID 71259748

IUPACN-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cccs2)nc2cc(N(C)C(=O)C(CC)CC)ccc21
InChIInChI=1S/C24H33N5O3S/c1-5-17(6-2)22(30)28(4)18-11-12-20-19(16-18)25-23(29(20)13-9-14-32-7-3)27-24(31)26-21-10-8-15-33-21/h8,10-12,15-17H,5-7,9,13-14H2,1-4H3,(H2,25,26,27,31)
InChIKeyCXLXVLFKLFJPCF-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.57
Rot. Bonds11

About N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide

N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (PubChem CID 71259748) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
PubChem CID71259748
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC NameN-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cccs2)nc2cc(N(C)C(=O)C(CC)CC)ccc21
InChIInChI=1S/C24H33N5O3S/c1-5-17(6-2)22(30)28(4)18-11-12-20-19(16-18)25-23(29(20)13-9-14-32-7-3)27-24(31)26-21-10-8-15-33-21/h8,10-12,15-17H,5-7,9,13-14H2,1-4H3,(H2,25,26,27,31)
InChIKeyCXLXVLFKLFJPCF-UHFFFAOYSA-N
XLogP5.57
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259345
N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
CID 71259423
N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259361
N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259438
N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71505305
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide
CID 71506749
N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]cyclohexanecarboxamide
CID 58742554
3-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58742504
4-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58743010
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
N-[2-amino-1-(3-methoxypropyl)benzimidazol-5-yl]-N,2-dimethylpropanamide
CID 144530577

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The IUPAC name of N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (CID 71259748) is N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide.
What is the SMILES notation for N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The canonical SMILES for N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide is CCOCCCn1c(NC(=O)Nc2cccs2)nc2cc(N(C)C(=O)C(CC)CC)ccc21.
What is the InChIKey of N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The InChIKey is CXLXVLFKLFJPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-5-17(6-2)22(30)28(4)18-11-12-20-19(16-18)25-23(29(20)13-9-14-32-7-3)27-24(31)26-21-10-8-15-33-21/h8,10-12,15-17H,5-7,9,13-14H2,1-4H3,(H2,25,26,27,31).
What are the key properties of N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide has a molecular weight of 471.63 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide is sourced from PubChem (CID 71259748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).