(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

C20H21N3O2S2 — CID 7754144

About (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 7754144) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
• PubChem CID: 7754144
• Molecular Formula: C20H21N3O2S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.11
• IUPAC Name: (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)c(C)c3)s2)cc1
• InChI: InChI=1S/C20H21N3O2S2/c1-12-5-8-16(11-13(12)2)21-19-22-23-20(27-19)26-14(3)18(24)15-6-9-17(25-4)10-7-15/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1
• InChIKey: QYTHXVTVWOOXAS-CQSZACIVSA-N
• XLogP: 5.27
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The IUPAC name of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 7754144) is (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)c(C)c3)s2)cc1.

What is the InChIKey of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The InChIKey is QYTHXVTVWOOXAS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12-5-8-16(11-13(12)2)21-19-22-23-20(27-19)26-14(3)18(24)15-6-9-17(25-4)10-7-15/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1.

What are the key properties of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 399.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 7754144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).