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

C14H22N2O2S — CID 95986330

IUPAC(3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](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)/t12-/m0/s1
InChIKeyWZFXNACXRHXDGB-LBPRGKRZSA-N
MW282.41 g/mol
LogP1.61
Rot. Bonds4

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

(3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986330) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986330
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](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)/t12-/m0/s1
InChIKeyWZFXNACXRHXDGB-LBPRGKRZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986330) is (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)NCCC2=CCCCC2)N1.
What is the InChIKey of (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is WZFXNACXRHXDGB-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-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 (3R)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).