1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C18H22N2O3S3 — CID 38969662

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)s1
InChIInChI=1S/C18H22N2O3S3/c1-13-10-16(14(2)25-13)17(21)12-24-18-7-6-15(11-19-18)26(22,23)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyNLKCEHPYLXWOLZ-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.91
Rot. Bonds6

About 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 38969662) has the molecular formula C18H22N2O3S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID38969662
Molecular FormulaC18H22N2O3S3
Molecular Weight410.59 g/mol
Exact Mass410.08
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)s1
InChIInChI=1S/C18H22N2O3S3/c1-13-10-16(14(2)25-13)17(21)12-24-18-7-6-15(11-19-18)26(22,23)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyNLKCEHPYLXWOLZ-UHFFFAOYSA-N
XLogP3.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 38969413
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976759
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 27587172
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 38969662) is 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is NLKCEHPYLXWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S3/c1-13-10-16(14(2)25-13)17(21)12-24-18-7-6-15(11-19-18)26(22,23)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 410.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 38969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).