2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide

C23H30F3N3O4S2 — CID 135354188

IUPAC2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1nc(N(CCC2CCCCC2)Cc2ccc(OC(F)(F)F)cc2)sc1C
InChIInChI=1S/C23H30F3N3O4S2/c1-3-35(31,32)28-21(30)20-16(2)34-22(27-20)29(14-13-17-7-5-4-6-8-17)15-18-9-11-19(12-10-18)33-23(24,25)26/h9-12,17H,3-8,13-15H2,1-2H3,(H,28,30)
InChIKeyXYGJQVXMMZFBKD-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.41
Rot. Bonds10

About 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide

2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 135354188) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID135354188
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC Name2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1nc(N(CCC2CCCCC2)Cc2ccc(OC(F)(F)F)cc2)sc1C
InChIInChI=1S/C23H30F3N3O4S2/c1-3-35(31,32)28-21(30)20-16(2)34-22(27-20)29(14-13-17-7-5-4-6-8-17)15-18-9-11-19(12-10-18)33-23(24,25)26/h9-12,17H,3-8,13-15H2,1-2H3,(H,28,30)
InChIKeyXYGJQVXMMZFBKD-UHFFFAOYSA-N
XLogP5.41
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide (CID 135354188) is 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide is CCS(=O)(=O)NC(=O)c1nc(N(CCC2CCCCC2)Cc2ccc(OC(F)(F)F)cc2)sc1C.
What is the InChIKey of 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is XYGJQVXMMZFBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-3-35(31,32)28-21(30)20-16(2)34-22(27-20)29(14-13-17-7-5-4-6-8-17)15-18-9-11-19(12-10-18)33-23(24,25)26/h9-12,17H,3-8,13-15H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).