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

C11H12F3N7OS2 — CID 40829994

IUPAC(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3N7OS2/c1-2-4(23-9-17-5(15)3-6(16)18-9)7(22)19-10-21-20-8(24-10)11(12,13)14/h3-4H,2H2,1H3,(H,19,21,22)(H4,15,16,17,18)/t4-/m0/s1
InChIKeyTWXVQSBIIIZWTI-BYPYZUCNSA-N
MW379.39 g/mol
LogP2.02
Rot. Bonds5

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

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 40829994) has the molecular formula C11H12F3N7OS2 and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID40829994
Molecular FormulaC11H12F3N7OS2
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3N7OS2/c1-2-4(23-9-17-5(15)3-6(16)18-9)7(22)19-10-21-20-8(24-10)11(12,13)14/h3-4H,2H2,1H3,(H,19,21,22)(H4,15,16,17,18)/t4-/m0/s1
InChIKeyTWXVQSBIIIZWTI-BYPYZUCNSA-N
XLogP2.02
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 40829994) is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is TWXVQSBIIIZWTI-BYPYZUCNSA-N. The full InChI is InChI=1S/C11H12F3N7OS2/c1-2-4(23-9-17-5(15)3-6(16)18-9)7(22)19-10-21-20-8(24-10)11(12,13)14/h3-4H,2H2,1H3,(H,19,21,22)(H4,15,16,17,18)/t4-/m0/s1.
What are the key properties of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 379.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 40829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).