2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C13H21N3O2S3 — CID 9376469

IUPAC2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SC[C@@H]2CCCCO2)s1
InChIInChI=1S/C13H21N3O2S3/c1-2-6-14-11(17)9-20-13-16-15-12(21-13)19-8-10-5-3-4-7-18-10/h10H,2-9H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyDNAIRXOUCOCIPA-JTQLQIEISA-N
MW347.53 g/mol
LogP2.82
Rot. Bonds8

About 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 9376469) has the molecular formula C13H21N3O2S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID9376469
Molecular FormulaC13H21N3O2S3
Molecular Weight347.53 g/mol
Exact Mass347.08
IUPAC Name2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SC[C@@H]2CCCCO2)s1
InChIInChI=1S/C13H21N3O2S3/c1-2-6-14-11(17)9-20-13-16-15-12(21-13)19-8-10-5-3-4-7-18-10/h10H,2-9H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyDNAIRXOUCOCIPA-JTQLQIEISA-N
XLogP2.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide with MolForge

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Related Compounds

2-[[5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42902948
2-[(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 60617672
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 18561189
2-[[5-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 11926389
N-propyl-2-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9376529
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243
2-[[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376578
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24576237
2-[[5-[2-[di(butan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18279675
2-[[5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376596
2-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376392
(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 9376469) is 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SC[C@@H]2CCCCO2)s1.
What is the InChIKey of 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is DNAIRXOUCOCIPA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O2S3/c1-2-6-14-11(17)9-20-13-16-15-12(21-13)19-8-10-5-3-4-7-18-10/h10H,2-9H2,1H3,(H,14,17)/t10-/m0/s1.
What are the key properties of 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 347.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 9376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).