2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C13H17N5OS2 — CID 3434391

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H17N5OS2/c1-5-10(11(19)16-13-18-17-9(4)20-13)21-12-14-7(2)6-8(3)15-12/h6,10H,5H2,1-4H3,(H,16,18,19)
InChIKeyNFVLEUOAJIXNGV-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.76
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3434391) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3434391
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H17N5OS2/c1-5-10(11(19)16-13-18-17-9(4)20-13)21-12-14-7(2)6-8(3)15-12/h6,10H,5H2,1-4H3,(H,16,18,19)
InChIKeyNFVLEUOAJIXNGV-UHFFFAOYSA-N
XLogP2.76
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 3434391) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is NFVLEUOAJIXNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-5-10(11(19)16-13-18-17-9(4)20-13)21-12-14-7(2)6-8(3)15-12/h6,10H,5H2,1-4H3,(H,16,18,19).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 323.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3434391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).