N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

C26H30N4O2S — CID 46347507

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C26H30N4O2S/c1-19-11-13-21(14-12-19)28-25(32)18-33-26-29-22-9-5-6-10-23(22)30(26)17-24(31)27-16-15-20-7-3-2-4-8-20/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,27,31)(H,28,32)
InChIKeyKBUOWLMXJHWLNO-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.08
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 46347507) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID46347507
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C26H30N4O2S/c1-19-11-13-21(14-12-19)28-25(32)18-33-26-29-22-9-5-6-10-23(22)30(26)17-24(31)27-16-15-20-7-3-2-4-8-20/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,27,31)(H,28,32)
InChIKeyKBUOWLMXJHWLNO-UHFFFAOYSA-N
XLogP5.08
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (CID 46347507) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is KBUOWLMXJHWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19-11-13-21(14-12-19)28-25(32)18-33-26-29-22-9-5-6-10-23(22)30(26)17-24(31)27-16-15-20-7-3-2-4-8-20/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 462.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 46347507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).