4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile

C15H16F3N3S — CID 57085317

IUPAC4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C[C@H]1CSC(Nc2ccc(C#N)cc2C(F)(F)F)=N1
InChIInChI=1S/C15H16F3N3S/c1-9(2)5-11-8-22-14(20-11)21-13-4-3-10(7-19)6-12(13)15(16,17)18/h3-4,6,9,11H,5,8H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyHCZFMZZDFYLICF-NSHDSACASA-N
MW327.38 g/mol
LogP4.51
Rot. Bonds3

About 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile

4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 57085317) has the molecular formula C15H16F3N3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID57085317
Molecular FormulaC15H16F3N3S
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC Name4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C[C@H]1CSC(Nc2ccc(C#N)cc2C(F)(F)F)=N1
InChIInChI=1S/C15H16F3N3S/c1-9(2)5-11-8-22-14(20-11)21-13-4-3-10(7-19)6-12(13)15(16,17)18/h3-4,6,9,11H,5,8H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyHCZFMZZDFYLICF-NSHDSACASA-N
XLogP4.51
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile (CID 57085317) is 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile is CC(C)C[C@H]1CSC(Nc2ccc(C#N)cc2C(F)(F)F)=N1.
What is the InChIKey of 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HCZFMZZDFYLICF-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F3N3S/c1-9(2)5-11-8-22-14(20-11)21-13-4-3-10(7-19)6-12(13)15(16,17)18/h3-4,6,9,11H,5,8H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile?
4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 327.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57085317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).