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

C24H25F3N2O3S2 — CID 173326349

IUPAC2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CC3CCCN[C@@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H25F3N2O3S2/c1-15-23(33-16(2)29-15)34(30,31)20-10-11-21(32-24(25,26)27)19(14-20)13-18-9-6-12-28-22(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,14,18,22,28H,6,9,12-13H2,1-2H3/t18?,22-/m1/s1
InChIKeyVYVWSTXVOVKKJV-LMNIDFBRSA-N
MW510.60 g/mol
LogP5.77
Rot. Bonds6

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

2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole (PubChem CID 173326349) 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-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
PubChem CID173326349
Molecular FormulaC24H25F3N2O3S2
Molecular Weight510.60 g/mol
Exact Mass510.13
IUPAC Name2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CC3CCCN[C@@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H25F3N2O3S2/c1-15-23(33-16(2)29-15)34(30,31)20-10-11-21(32-24(25,26)27)19(14-20)13-18-9-6-12-28-22(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,14,18,22,28H,6,9,12-13H2,1-2H3/t18?,22-/m1/s1
InChIKeyVYVWSTXVOVKKJV-LMNIDFBRSA-N
XLogP5.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
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-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole (CID 173326349) is 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole is Cc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CC3CCCN[C@@H]3c3ccccc3)c2)s1.
What is the InChIKey of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
The InChIKey is VYVWSTXVOVKKJV-LMNIDFBRSA-N. The full InChI is InChI=1S/C24H25F3N2O3S2/c1-15-23(33-16(2)29-15)34(30,31)20-10-11-21(32-24(25,26)27)19(14-20)13-18-9-6-12-28-22(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,14,18,22,28H,6,9,12-13H2,1-2H3/t18?,22-/m1/s1.
What are the key properties of 2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole?
2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole has a molecular weight of 510.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 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-3-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 173326349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).