(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide

C13H17F3N2O2S — CID 99697371

IUPAC(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1nc(C(F)(F)F)cs1)C1CCOCC1
InChIInChI=1S/C13H17F3N2O2S/c1-8(9-2-4-20-5-3-9)12(19)17-6-11-18-10(7-21-11)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,19)/t8-/m0/s1
InChIKeyFEEXRNNTRXJVLC-QMMMGPOBSA-N
MW322.35 g/mol
LogP2.84
Rot. Bonds4

About (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide

(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide (PubChem CID 99697371) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
PubChem CID99697371
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1nc(C(F)(F)F)cs1)C1CCOCC1
InChIInChI=1S/C13H17F3N2O2S/c1-8(9-2-4-20-5-3-9)12(19)17-6-11-18-10(7-21-11)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,19)/t8-/m0/s1
InChIKeyFEEXRNNTRXJVLC-QMMMGPOBSA-N
XLogP2.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide (CID 99697371) is (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide is C[C@H](C(=O)NCc1nc(C(F)(F)F)cs1)C1CCOCC1.
What is the InChIKey of (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide?
The InChIKey is FEEXRNNTRXJVLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8(9-2-4-20-5-3-9)12(19)17-6-11-18-10(7-21-11)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide?
(2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide has a molecular weight of 322.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide is sourced from PubChem (CID 99697371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).