2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C17H22N4O2S2 — CID 3635422

IUPAC2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1C
InChIInChI=1S/C17H22N4O2S2/c1-11-5-6-13(8-12(11)2)19-16-20-21-17(25-16)24-10-15(22)18-9-14-4-3-7-23-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyVGMBKYFXQUSSOC-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.29
Rot. Bonds7

About 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3635422) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3635422
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1C
InChIInChI=1S/C17H22N4O2S2/c1-11-5-6-13(8-12(11)2)19-16-20-21-17(25-16)24-10-15(22)18-9-14-4-3-7-23-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyVGMBKYFXQUSSOC-UHFFFAOYSA-N
XLogP3.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3635422) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VGMBKYFXQUSSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-11-5-6-13(8-12(11)2)19-16-20-21-17(25-16)24-10-15(22)18-9-14-4-3-7-23-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 378.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3635422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).