1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione

C18H22N2O3S3 — CID 23296043

IUPAC1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2C(C(C)=S)c2nccs2)cc1
InChIInChI=1S/C18H22N2O3S3/c1-13(24)17(18-19-10-12-25-18)16-5-3-4-11-20(16)26(21,22)15-8-6-14(23-2)7-9-15/h6-10,12,16-17H,3-5,11H2,1-2H3
InChIKeyACAZZMWZSGFLHA-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.87
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione

1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione (PubChem CID 23296043) has the molecular formula C18H22N2O3S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione
PubChem CID23296043
Molecular FormulaC18H22N2O3S3
Molecular Weight410.59 g/mol
Exact Mass410.08
IUPAC Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2C(C(C)=S)c2nccs2)cc1
InChIInChI=1S/C18H22N2O3S3/c1-13(24)17(18-19-10-12-25-18)16-5-3-4-11-20(16)26(21,22)15-8-6-14(23-2)7-9-15/h6-10,12,16-17H,3-5,11H2,1-2H3
InChIKeyACAZZMWZSGFLHA-UHFFFAOYSA-N
XLogP3.87
TPSA59.50 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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
N-[4-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 95837680
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
1-(4-methoxyphenyl)sulfonyl-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 71710462
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5169215
S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
CID 15895345
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
1-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 110750444
4-[amino-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 59419418

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione?
The IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione (CID 23296043) is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione?
The canonical SMILES for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione is COc1ccc(S(=O)(=O)N2CCCCC2C(C(C)=S)c2nccs2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione?
The InChIKey is ACAZZMWZSGFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S3/c1-13(24)17(18-19-10-12-25-18)16-5-3-4-11-20(16)26(21,22)15-8-6-14(23-2)7-9-15/h6-10,12,16-17H,3-5,11H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione?
1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione has a molecular weight of 410.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1-(1,3-thiazol-2-yl)propane-2-thione is sourced from PubChem (CID 23296043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).