3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate

C25H30N4O4S — CID 59083091

IUPAC3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H30N4O4S/c1-17(30)33-14-7-13-29-21-12-11-18(24(32)28(2)19-8-4-3-5-9-19)16-20(21)26-25(29)27-23(31)22-10-6-15-34-22/h6,10-12,15-16,19H,3-5,7-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyYWXWXVIPHYUUNI-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.71
Rot. Bonds8

About 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate

3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate (PubChem CID 59083091) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate
PubChem CID59083091
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H30N4O4S/c1-17(30)33-14-7-13-29-21-12-11-18(24(32)28(2)19-8-4-3-5-9-19)16-20(21)26-25(29)27-23(31)22-10-6-15-34-22/h6,10-12,15-16,19H,3-5,7-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyYWXWXVIPHYUUNI-UHFFFAOYSA-N
XLogP4.71
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate?
The IUPAC name of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate (CID 59083091) is 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate.
What is the SMILES notation for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate?
The canonical SMILES for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate is CC(=O)OCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate?
The InChIKey is YWXWXVIPHYUUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-17(30)33-14-7-13-29-21-12-11-18(24(32)28(2)19-8-4-3-5-9-19)16-20(21)26-25(29)27-23(31)22-10-6-15-34-22/h6,10-12,15-16,19H,3-5,7-9,13-14H2,1-2H3,(H,26,27,31).
What are the key properties of 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate?
3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate has a molecular weight of 482.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propyl acetate is sourced from PubChem (CID 59083091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).