N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

C22H26F3N3O4S — CID 143120882

IUPACN-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1csc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1)C1CCCCC1
InChIInChI=1S/C22H26F3N3O4S/c1-14(15-5-3-2-4-6-15)27-21(30)18-13-33-20(28-18)11-26-19(29)12-31-16-7-9-17(10-8-16)32-22(23,24)25/h7-10,13-15H,2-6,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyXFTJJXAKVJXYGP-AWEZNQCLSA-N
MW485.53 g/mol
LogP4.44
Rot. Bonds9

About N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 143120882) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID143120882
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1csc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1)C1CCCCC1
InChIInChI=1S/C22H26F3N3O4S/c1-14(15-5-3-2-4-6-15)27-21(30)18-13-33-20(28-18)11-26-19(29)12-31-16-7-9-17(10-8-16)32-22(23,24)25/h7-10,13-15H,2-6,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyXFTJJXAKVJXYGP-AWEZNQCLSA-N
XLogP4.44
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 143120882) is N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1csc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)n1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XFTJJXAKVJXYGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-14(15-5-3-2-4-6-15)27-21(30)18-13-33-20(28-18)11-26-19(29)12-31-16-7-9-17(10-8-16)32-22(23,24)25/h7-10,13-15H,2-6,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143120882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).