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

C12H21N3O2S3 — CID 47111449

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCCCCSc1nnc(SCC(=O)NC(C)COC)s1
InChIInChI=1S/C12H21N3O2S3/c1-4-5-6-18-11-14-15-12(20-11)19-8-10(16)13-9(2)7-17-3/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyWOABPGJHWNMMLF-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.67
Rot. Bonds10

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

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 47111449) has the molecular formula C12H21N3O2S3 and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID47111449
Molecular FormulaC12H21N3O2S3
Molecular Weight335.52 g/mol
Exact Mass335.08
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCCCCSc1nnc(SCC(=O)NC(C)COC)s1
InChIInChI=1S/C12H21N3O2S3/c1-4-5-6-18-11-14-15-12(20-11)19-8-10(16)13-9(2)7-17-3/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyWOABPGJHWNMMLF-UHFFFAOYSA-N
XLogP2.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 40629979
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 40972079
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 41433052
2-[[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574236
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
N-(1-hydroxypropan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4668021
N-pentan-2-yl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115257
N-(6-methylheptan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47115841
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 17404735
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (CID 47111449) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is CCCCSc1nnc(SCC(=O)NC(C)COC)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is WOABPGJHWNMMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S3/c1-4-5-6-18-11-14-15-12(20-11)19-8-10(16)13-9(2)7-17-3/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 335.52 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 47111449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).