4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole

C21H29N3O2S2 — CID 59178976

IUPAC4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C21H29N3O2S2/c1-16-15-27-21(22-16)24-13-9-18(10-14-24)17-7-11-23(12-8-17)19-3-5-20(6-4-19)28(2,25)26/h3-6,15,17-18H,7-14H2,1-2H3
InChIKeyXAHBQMZKIMBEBT-UHFFFAOYSA-N
MW419.62 g/mol
LogP3.99
Rot. Bonds4

About 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole

4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 59178976) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID59178976
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C21H29N3O2S2/c1-16-15-27-21(22-16)24-13-9-18(10-14-24)17-7-11-23(12-8-17)19-3-5-20(6-4-19)28(2,25)26/h3-6,15,17-18H,7-14H2,1-2H3
InChIKeyXAHBQMZKIMBEBT-UHFFFAOYSA-N
XLogP3.99
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (CID 59178976) is 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is Cc1csc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1.
What is the InChIKey of 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is XAHBQMZKIMBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-16-15-27-21(22-16)24-13-9-18(10-14-24)17-7-11-23(12-8-17)19-3-5-20(6-4-19)28(2,25)26/h3-6,15,17-18H,7-14H2,1-2H3.
What are the key properties of 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole has a molecular weight of 419.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 59178976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).