1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

C14H19NO2S2 — CID 97444747

IUPAC1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCSC[C@H]1CCCN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C14H19NO2S2/c1-10(16)13-6-12(9-19-13)14(17)15-5-3-4-11(7-15)8-18-2/h6,9,11H,3-5,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWEPKDNOVWWLXCG-NSHDSACASA-N
MW297.44 g/mol
LogP3.17
Rot. Bonds4

About 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 97444747) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID97444747
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCSC[C@H]1CCCN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C14H19NO2S2/c1-10(16)13-6-12(9-19-13)14(17)15-5-3-4-11(7-15)8-18-2/h6,9,11H,3-5,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWEPKDNOVWWLXCG-NSHDSACASA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
(2-ethylpyrimidin-5-yl)-[3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 74234380
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 42458351
1H-imidazol-5-yl-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144377
1H-imidazol-5-yl-[(3S)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144378
[3-(methoxymethyl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 52992866
1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
CID 72917736
(3,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372685
[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107037197
1-[4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 45206143
3-[1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 45186054

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 97444747) is 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is CSC[C@H]1CCCN(C(=O)c2csc(C(C)=O)c2)C1.
What is the InChIKey of 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is WEPKDNOVWWLXCG-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-10(16)13-6-12(9-19-13)14(17)15-5-3-4-11(7-15)8-18-2/h6,9,11H,3-5,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 297.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 97444747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).