N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide

C14H22N2O2S — CID 71798010

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCCC2=CCCCC2)N1
InChIInChI=1S/C14H22N2O2S/c17-13-7-9-19-10-12(16-13)14(18)15-8-6-11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,15,18)(H,16,17)
InChIKeyWZFXNACXRHXDGB-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.61
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798010) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798010
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCCC2=CCCCC2)N1
InChIInChI=1S/C14H22N2O2S/c17-13-7-9-19-10-12(16-13)14(18)15-8-6-11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,15,18)(H,16,17)
InChIKeyWZFXNACXRHXDGB-UHFFFAOYSA-N
XLogP1.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
CID 110695427
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
(2R)-N-[2-(cyclopenten-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 106175364
1-N,2-N-bis[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132739
N-[2-(cyclohexen-1-yl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215048
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
N-[2-(cyclopenten-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 103842213
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144460
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
CID 28620749
4-N-cycloheptyl-1-N-[2-(cyclohexen-1-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109146382

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798010) is N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NCCC2=CCCCC2)N1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is WZFXNACXRHXDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c17-13-7-9-19-10-12(16-13)14(18)15-8-6-11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,15,18)(H,16,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 282.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).