1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C22H29F3N4O2S2 — CID 66887712

IUPAC1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)C3CCCCC3)cs2)CC1
InChIInChI=1S/C22H29F3N4O2S2/c1-15-11-19(22(23,24)25)27-29(15)12-20(30)28-9-7-16(8-10-28)21-26-17(13-32-21)14-33(31)18-5-3-2-4-6-18/h11,13,16,18H,2-10,12,14H2,1H3
InChIKeyMDTUPHKBBINAHA-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 66887712) has the molecular formula C22H29F3N4O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID66887712
Molecular FormulaC22H29F3N4O2S2
Molecular Weight502.63 g/mol
Exact Mass502.17
IUPAC Name1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)C3CCCCC3)cs2)CC1
InChIInChI=1S/C22H29F3N4O2S2/c1-15-11-19(22(23,24)25)27-29(15)12-20(30)28-9-7-16(8-10-28)21-26-17(13-32-21)14-33(31)18-5-3-2-4-6-18/h11,13,16,18H,2-10,12,14H2,1H3
InChIKeyMDTUPHKBBINAHA-UHFFFAOYSA-N
XLogP4.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 66887712) is 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)C3CCCCC3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is MDTUPHKBBINAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S2/c1-15-11-19(22(23,24)25)27-29(15)12-20(30)28-9-7-16(8-10-28)21-26-17(13-32-21)14-33(31)18-5-3-2-4-6-18/h11,13,16,18H,2-10,12,14H2,1H3.
What are the key properties of 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 502.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 66887712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).