N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide

C16H17F3N2O2S — CID 95787464

IUPACN-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC[C@H](C)Sc1ccc(NC(=O)c2ocnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2S/c1-4-9(2)24-11-5-6-13(12(7-11)16(17,18)19)21-15(22)14-10(3)20-8-23-14/h5-9H,4H2,1-3H3,(H,21,22)/t9-/m0/s1
InChIKeyAXTWPJUJDYPWQI-VIFPVBQESA-N
MW358.39 g/mol
LogP5.14
Rot. Bonds5

About N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide

N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 95787464) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID95787464
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC NameN-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC[C@H](C)Sc1ccc(NC(=O)c2ocnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2S/c1-4-9(2)24-11-5-6-13(12(7-11)16(17,18)19)21-15(22)14-10(3)20-8-23-14/h5-9H,4H2,1-3H3,(H,21,22)/t9-/m0/s1
InChIKeyAXTWPJUJDYPWQI-VIFPVBQESA-N
XLogP5.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2,5-difluorobenzamide
CID 71685412
N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 56508541
(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 52816614
N-(2,6-difluoro-3-pyridinyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 103097724
N-(2,6-dimethyl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 138026513
N-(5-bromo-4-fluoro-2-methylphenyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 103278131
N-(3-amino-2-methylpropyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 83619478
2,4-dimethyl-N-[2-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
CID 110684897
5-N-butan-2-yl-3-N-[2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102419
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 110863795
N-(4-amino-5-chloro-2-methylphenyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 113438958
N-ethoxy-4-methyl-1,3-oxazole-5-carboxamide
CID 79486908

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 95787464) is N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide is CC[C@H](C)Sc1ccc(NC(=O)c2ocnc2C)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is AXTWPJUJDYPWQI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-4-9(2)24-11-5-6-13(12(7-11)16(17,18)19)21-15(22)14-10(3)20-8-23-14/h5-9H,4H2,1-3H3,(H,21,22)/t9-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 95787464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).