(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

C12H12F3N5OS2 — CID 7248181

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)nc(S[C@@H](C)C(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21)/t7-/m0/s1
InChIKeyFPCJBHAGFVHFIO-ZETCQYMHSA-N
MW363.39 g/mol
LogP3.08
Rot. Bonds4

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 7248181) has the molecular formula C12H12F3N5OS2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID7248181
Molecular FormulaC12H12F3N5OS2
Molecular Weight363.39 g/mol
Exact Mass363.04
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)nc(S[C@@H](C)C(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21)/t7-/m0/s1
InChIKeyFPCJBHAGFVHFIO-ZETCQYMHSA-N
XLogP3.08
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 7248181) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FPCJBHAGFVHFIO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21)/t7-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 363.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 7248181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).