2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole

C24H25F3N2O3S2 — CID 173326351

IUPAC2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN3CCCC[C@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H25F3N2O3S2/c1-16-23(33-17(2)28-16)34(30,31)20-11-12-22(32-24(25,26)27)19(14-20)15-29-13-7-6-10-21(29)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21H,6-7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKeyREEXQYKTZNPJCJ-NRFANRHFSA-N
MW510.60 g/mol
LogP6.22
Rot. Bonds6

About 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole

2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole (PubChem CID 173326351) has the molecular formula C24H25F3N2O3S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
PubChem CID173326351
Molecular FormulaC24H25F3N2O3S2
Molecular Weight510.60 g/mol
Exact Mass510.13
IUPAC Name2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN3CCCC[C@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H25F3N2O3S2/c1-16-23(33-17(2)28-16)34(30,31)20-11-12-22(32-24(25,26)27)19(14-20)15-29-13-7-6-10-21(29)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21H,6-7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKeyREEXQYKTZNPJCJ-NRFANRHFSA-N
XLogP6.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole (CID 173326351) is 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole is Cc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN3CCCC[C@H]3c3ccccc3)c2)s1.
What is the InChIKey of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The InChIKey is REEXQYKTZNPJCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F3N2O3S2/c1-16-23(33-17(2)28-16)34(30,31)20-11-12-22(32-24(25,26)27)19(14-20)15-29-13-7-6-10-21(29)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21H,6-7,10,13,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole has a molecular weight of 510.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 173326351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).