4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide

C20H33N3O2S — CID 143036908

IUPAC4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide
SMILESO=C(CCCN(CCCC1CCCCC1)C(=O)NC1=CCCC=C1)NS
InChIInChI=1S/C20H33N3O2S/c24-19(22-26)14-8-16-23(15-7-11-17-9-3-1-4-10-17)20(25)21-18-12-5-2-6-13-18/h5,12-13,17,26H,1-4,6-11,14-16H2,(H,21,25)(H,22,24)
InChIKeySKBWTEIIHSXAER-UHFFFAOYSA-N
MW379.57 g/mol
LogP4.33
Rot. Bonds9

About 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide

4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide (PubChem CID 143036908) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide.

Molecular Properties

Compound Name4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide
PubChem CID143036908
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide
SMILESO=C(CCCN(CCCC1CCCCC1)C(=O)NC1=CCCC=C1)NS
InChIInChI=1S/C20H33N3O2S/c24-19(22-26)14-8-16-23(15-7-11-17-9-3-1-4-10-17)20(25)21-18-12-5-2-6-13-18/h5,12-13,17,26H,1-4,6-11,14-16H2,(H,21,25)(H,22,24)
InChIKeySKBWTEIIHSXAER-UHFFFAOYSA-N
XLogP4.33
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide?
The IUPAC name of 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide (CID 143036908) is 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide.
What is the SMILES notation for 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide?
The canonical SMILES for 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide is O=C(CCCN(CCCC1CCCCC1)C(=O)NC1=CCCC=C1)NS.
What is the InChIKey of 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide?
The InChIKey is SKBWTEIIHSXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c24-19(22-26)14-8-16-23(15-7-11-17-9-3-1-4-10-17)20(25)21-18-12-5-2-6-13-18/h5,12-13,17,26H,1-4,6-11,14-16H2,(H,21,25)(H,22,24).
What are the key properties of 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide?
4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide has a molecular weight of 379.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexa-1,5-dien-1-ylcarbamoyl(3-cyclohexylpropyl)amino]-N-sulfanylbutanamide is sourced from PubChem (CID 143036908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).