2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C18H19N5O2S2 — CID 650453

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c1
InChIInChI=1S/C18H19N5O2S2/c1-11-5-4-6-14(7-11)21-15(24)9-27-18-23-22-16(25-18)10-26-17-19-12(2)8-13(3)20-17/h4-8H,9-10H2,1-3H3,(H,21,24)
InChIKeyKYOMBNKVWUTJBH-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.81
Rot. Bonds7

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 650453) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID650453
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c1
InChIInChI=1S/C18H19N5O2S2/c1-11-5-4-6-14(7-11)21-15(24)9-27-18-23-22-16(25-18)10-26-17-19-12(2)8-13(3)20-17/h4-8H,9-10H2,1-3H3,(H,21,24)
InChIKeyKYOMBNKVWUTJBH-UHFFFAOYSA-N
XLogP3.81
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 650453) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c1.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is KYOMBNKVWUTJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-11-5-4-6-14(7-11)21-15(24)9-27-18-23-22-16(25-18)10-26-17-19-12(2)8-13(3)20-17/h4-8H,9-10H2,1-3H3,(H,21,24).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 401.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 650453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).