(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide

C12H20N2O2S — CID 172908528

IUPAC(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C2CCSCC2)C1
InChIInChI=1S/C12H20N2O2S/c13-11(15)10-2-1-5-14(8-10)12(16)9-3-6-17-7-4-9/h9-10H,1-8H2,(H2,13,15)/t10-/m0/s1
InChIKeyOJBHGPGRQLLRTQ-JTQLQIEISA-N
MW256.37 g/mol
LogP0.85
Rot. Bonds2

About (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide

(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide (PubChem CID 172908528) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide
PubChem CID172908528
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C2CCSCC2)C1
InChIInChI=1S/C12H20N2O2S/c13-11(15)10-2-1-5-14(8-10)12(16)9-3-6-17-7-4-9/h9-10H,1-8H2,(H2,13,15)/t10-/m0/s1
InChIKeyOJBHGPGRQLLRTQ-JTQLQIEISA-N
XLogP0.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide (CID 172908528) is (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)C2CCSCC2)C1.
What is the InChIKey of (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is OJBHGPGRQLLRTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-11(15)10-2-1-5-14(8-10)12(16)9-3-6-17-7-4-9/h9-10H,1-8H2,(H2,13,15)/t10-/m0/s1.
What are the key properties of (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide?
(3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(thiane-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 172908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).