4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole

C22H31N3O2S2 — CID 59178828

IUPAC4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCc1nc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)sc1C
InChIInChI=1S/C22H31N3O2S2/c1-16-17(2)28-22(23-16)25-14-10-19(11-15-25)18-8-12-24(13-9-18)20-4-6-21(7-5-20)29(3,26)27/h4-7,18-19H,8-15H2,1-3H3
InChIKeyJXSXCMDHMDNYNG-UHFFFAOYSA-N
MW433.64 g/mol
LogP4.30
Rot. Bonds4

About 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole

4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 59178828) has the molecular formula C22H31N3O2S2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID59178828
Molecular FormulaC22H31N3O2S2
Molecular Weight433.64 g/mol
Exact Mass433.19
IUPAC Name4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCc1nc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)sc1C
InChIInChI=1S/C22H31N3O2S2/c1-16-17(2)28-22(23-16)25-14-10-19(11-15-25)18-8-12-24(13-9-18)20-4-6-21(7-5-20)29(3,26)27/h4-7,18-19H,8-15H2,1-3H3
InChIKeyJXSXCMDHMDNYNG-UHFFFAOYSA-N
XLogP4.30
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (CID 59178828) is 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is Cc1nc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is JXSXCMDHMDNYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S2/c1-16-17(2)28-22(23-16)25-14-10-19(11-15-25)18-8-12-24(13-9-18)20-4-6-21(7-5-20)29(3,26)27/h4-7,18-19H,8-15H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole has a molecular weight of 433.64 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 59178828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).