2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

C18H22N2O2S3 — CID 7561735

IUPAC2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCSc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O2S3/c1-23-16-7-5-15(6-8-16)14-24-18-10-9-17(13-19-18)25(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeySOVXRCMLLQWCST-UHFFFAOYSA-N
MW394.59 g/mol
LogP4.27
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (PubChem CID 7561735) has the molecular formula C18H22N2O2S3 and a molecular weight of 394.59 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
PubChem CID7561735
Molecular FormulaC18H22N2O2S3
Molecular Weight394.59 g/mol
Exact Mass394.08
IUPAC Name2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCSc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O2S3/c1-23-16-7-5-15(6-8-16)14-24-18-10-9-17(13-19-18)25(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeySOVXRCMLLQWCST-UHFFFAOYSA-N
XLogP4.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 60561377
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36807211
5-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24649677
2-(3-fluorophenyl)-4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33342843
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
2-(3-fluorophenyl)-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-oxazole
CID 33344129

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (CID 7561735) is 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is CSc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is SOVXRCMLLQWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S3/c1-23-16-7-5-15(6-8-16)14-24-18-10-9-17(13-19-18)25(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 394.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7561735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).