4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one

C13H22N2OS — CID 22984964

IUPAC4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(C2CCC=CCC2)C1=O
InChIInChI=1S/C13H22N2OS/c1-14-12-10-17-9-8-15(13(12)16)11-6-4-2-3-5-7-11/h2-3,11-12,14H,4-10H2,1H3
InChIKeyYXQUGFHJIBGUHU-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.65
Rot. Bonds2

About 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one

4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one (PubChem CID 22984964) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one
PubChem CID22984964
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(C2CCC=CCC2)C1=O
InChIInChI=1S/C13H22N2OS/c1-14-12-10-17-9-8-15(13(12)16)11-6-4-2-3-5-7-11/h2-3,11-12,14H,4-10H2,1H3
InChIKeyYXQUGFHJIBGUHU-UHFFFAOYSA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one?
The IUPAC name of 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one (CID 22984964) is 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one.
What is the SMILES notation for 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one?
The canonical SMILES for 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one is CNC1CSCCN(C2CCC=CCC2)C1=O.
What is the InChIKey of 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one?
The InChIKey is YXQUGFHJIBGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-14-12-10-17-9-8-15(13(12)16)11-6-4-2-3-5-7-11/h2-3,11-12,14H,4-10H2,1H3.
What are the key properties of 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one?
4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one has a molecular weight of 254.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohept-4-en-1-yl-6-(methylamino)-1,4-thiazepan-5-one is sourced from PubChem (CID 22984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).