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

C16H22N4O2S2 — CID 8870091

IUPAC2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H22N4O2S2/c1-11-5-6-13(9-12(11)2)18-15-19-20-16(24-15)23-10-14(21)17-7-4-8-22-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyIPYLHKSLFIHEPX-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.14
Rot. Bonds9

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

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 8870091) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID8870091
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H22N4O2S2/c1-11-5-6-13(9-12(11)2)18-15-19-20-16(24-15)23-10-14(21)17-7-4-8-22-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyIPYLHKSLFIHEPX-UHFFFAOYSA-N
XLogP3.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2693491
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
2-[[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574236
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584653
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24569937

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 8870091) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is IPYLHKSLFIHEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-11-5-6-13(9-12(11)2)18-15-19-20-16(24-15)23-10-14(21)17-7-4-8-22-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 366.51 g/mol, XLogP of 3.14, 9 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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 8870091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).