2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C25H24F3N3O3S — CID 93014407

IUPAC2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O3S/c26-25(27,28)17-8-6-7-16(13-17)23(32)30-19-11-4-5-12-20(19)31-24(33)21-15-35-22(29-21)14-34-18-9-2-1-3-10-18/h1-3,6-10,13,15,19-20H,4-5,11-12,14H2,(H,30,32)(H,31,33)/t19-,20-/m0/s1
InChIKeyPSZCXDTZZJRSJW-PMACEKPBSA-N
MW503.55 g/mol
LogP5.21
Rot. Bonds7

About 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014407) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID93014407
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O3S/c26-25(27,28)17-8-6-7-16(13-17)23(32)30-19-11-4-5-12-20(19)31-24(33)21-15-35-22(29-21)14-34-18-9-2-1-3-10-18/h1-3,6-10,13,15,19-20H,4-5,11-12,14H2,(H,30,32)(H,31,33)/t19-,20-/m0/s1
InChIKeyPSZCXDTZZJRSJW-PMACEKPBSA-N
XLogP5.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(phenoxymethyl)-N-[(1S,2R)-2-[[4-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014437
N-[2-(naphthalene-2-carbonylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105804
N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014391
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
N-[2-[(4-nitrobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105789
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014756
N-benzyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxamide
CID 46003395
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106045
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014407) is 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PSZCXDTZZJRSJW-PMACEKPBSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c26-25(27,28)17-8-6-7-16(13-17)23(32)30-19-11-4-5-12-20(19)31-24(33)21-15-35-22(29-21)14-34-18-9-2-1-3-10-18/h1-3,6-10,13,15,19-20H,4-5,11-12,14H2,(H,30,32)(H,31,33)/t19-,20-/m0/s1.
What are the key properties of 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-N-[(1S,2S)-2-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).