5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole

C18H24N2O4S3 — CID 41061361

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H24N2O4S3/c1-12-5-7-15(8-6-12)27(23,24)16-17(25-18(19-16)26(4,21)22)20-10-13(2)9-14(3)11-20/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyDHVOKIKOWZZMMQ-KBPBESRZSA-N
MW428.60 g/mol
LogP3.17
Rot. Bonds4

About 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (PubChem CID 41061361) has the molecular formula C18H24N2O4S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
PubChem CID41061361
Molecular FormulaC18H24N2O4S3
Molecular Weight428.60 g/mol
Exact Mass428.09
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H24N2O4S3/c1-12-5-7-15(8-6-12)27(23,24)16-17(25-18(19-16)26(4,21)22)20-10-13(2)9-14(3)11-20/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyDHVOKIKOWZZMMQ-KBPBESRZSA-N
XLogP3.17
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 20888746
(2S,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine
CID 1295997
4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-5-pyrrolidin-1-yl-1,3-thiazole
CID 6623318
(2R,6S)-4-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]-2,6-dimethylmorpholine
CID 26874254
5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
CID 1299228
(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
CID 26874247
4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]morpholine
CID 20888694
5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825451
2-[4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
CID 20888842
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
5-chloro-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)sulfonyl-1,3-thiazole
CID 45495724
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole (CID 41061361) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
The InChIKey is DHVOKIKOWZZMMQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O4S3/c1-12-5-7-15(8-6-12)27(23,24)16-17(25-18(19-16)26(4,21)22)20-10-13(2)9-14(3)11-20/h5-8,13-14H,9-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole has a molecular weight of 428.60 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 41061361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).