(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H28N4OS — CID 8723967

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1C1CC1
InChIInChI=1S/C18H28N4OS/c1-3-22-16(15-9-10-15)20-21-18(22)24-13(2)17(23)19-12-11-14-7-5-4-6-8-14/h7,13,15H,3-6,8-12H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyBQIKJMUTELTQED-ZDUSSCGKSA-N
MW348.52 g/mol
LogP3.66
Rot. Bonds8

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8723967) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8723967
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1C1CC1
InChIInChI=1S/C18H28N4OS/c1-3-22-16(15-9-10-15)20-21-18(22)24-13(2)17(23)19-12-11-14-7-5-4-6-8-14/h7,13,15H,3-6,8-12H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyBQIKJMUTELTQED-ZDUSSCGKSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8724345
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2534790
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 8959791
N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17404002
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932492
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8724162
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8723967) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1C1CC1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BQIKJMUTELTQED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-3-22-16(15-9-10-15)20-21-18(22)24-13(2)17(23)19-12-11-14-7-5-4-6-8-14/h7,13,15H,3-6,8-12H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 348.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8723967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).