3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one

C12H20N2O2S — CID 71797996

IUPAC3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESCC1CCCN(C(=O)C2CSCCC(=O)N2)C1
InChIInChI=1S/C12H20N2O2S/c1-9-3-2-5-14(7-9)12(16)10-8-17-6-4-11(15)13-10/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyZTSYJJSRSLVEHN-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds1

About 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one

3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71797996) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71797996
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one
SMILESCC1CCCN(C(=O)C2CSCCC(=O)N2)C1
InChIInChI=1S/C12H20N2O2S/c1-9-3-2-5-14(7-9)12(16)10-8-17-6-4-11(15)13-10/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyZTSYJJSRSLVEHN-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one (CID 71797996) is 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one is CC1CCCN(C(=O)C2CSCCC(=O)N2)C1.
What is the InChIKey of 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is ZTSYJJSRSLVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-3-2-5-14(7-9)12(16)10-8-17-6-4-11(15)13-10/h9-10H,2-8H2,1H3,(H,13,15).
What are the key properties of 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one?
3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 256.37 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71797996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).