2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C18H20F3N3O2S — CID 117086350

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NC2CCC(O)CC2)s1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)12-3-1-2-11(8-12)9-22-16(26)15-10-23-17(27-15)24-13-4-6-14(25)7-5-13/h1-3,8,10,13-14,25H,4-7,9H2,(H,22,26)(H,23,24)
InChIKeyWGEDJQOPPULTLC-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.81
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 117086350) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID117086350
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NC2CCC(O)CC2)s1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)12-3-1-2-11(8-12)9-22-16(26)15-10-23-17(27-15)24-13-4-6-14(25)7-5-13/h1-3,8,10,13-14,25H,4-7,9H2,(H,22,26)(H,23,24)
InChIKeyWGEDJQOPPULTLC-UHFFFAOYSA-N
XLogP3.81
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 117086350) is 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NC2CCC(O)CC2)s1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WGEDJQOPPULTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c19-18(20,21)12-3-1-2-11(8-12)9-22-16(26)15-10-23-17(27-15)24-13-4-6-14(25)7-5-13/h1-3,8,10,13-14,25H,4-7,9H2,(H,22,26)(H,23,24).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117086350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).