[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone

C18H19F3N2O3S — CID 171359278

IUPAC[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2ncc(C(=O)N3CCC[C@@](O)(C(F)(F)F)CC3)s2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-26-13-5-3-12(4-6-13)15-22-11-14(27-15)16(24)23-9-2-7-17(25,8-10-23)18(19,20)21/h3-6,11,25H,2,7-10H2,1H3/t17-/m0/s1
InChIKeyJLNVGASPBOYSBC-KRWDZBQOSA-N
MW400.42 g/mol
LogP3.74
Rot. Bonds3

About [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone

[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 171359278) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID171359278
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2ncc(C(=O)N3CCC[C@@](O)(C(F)(F)F)CC3)s2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-26-13-5-3-12(4-6-13)15-22-11-14(27-15)16(24)23-9-2-7-17(25,8-10-23)18(19,20)21/h3-6,11,25H,2,7-10H2,1H3/t17-/m0/s1
InChIKeyJLNVGASPBOYSBC-KRWDZBQOSA-N
XLogP3.74
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone (CID 171359278) is [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone is COc1ccc(-c2ncc(C(=O)N3CCC[C@@](O)(C(F)(F)F)CC3)s2)cc1.
What is the InChIKey of [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is JLNVGASPBOYSBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-26-13-5-3-12(4-6-13)15-22-11-14(27-15)16(24)23-9-2-7-17(25,8-10-23)18(19,20)21/h3-6,11,25H,2,7-10H2,1H3/t17-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone?
[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 400.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 171359278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).