4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile

C11H14N4OS2 — CID 71848210

IUPAC4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
SMILESN#CC=CCSc1nnc(NCC2CCCO2)s1
InChIInChI=1S/C11H14N4OS2/c12-5-1-2-7-17-11-15-14-10(18-11)13-8-9-4-3-6-16-9/h1-2,9H,3-4,6-8H2,(H,13,14)
InChIKeyGQYOESJGWBWCJR-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.30
Rot. Bonds6

About 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile

4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile (PubChem CID 71848210) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
PubChem CID71848210
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
SMILESN#CC=CCSc1nnc(NCC2CCCO2)s1
InChIInChI=1S/C11H14N4OS2/c12-5-1-2-7-17-11-15-14-10(18-11)13-8-9-4-3-6-16-9/h1-2,9H,3-4,6-8H2,(H,13,14)
InChIKeyGQYOESJGWBWCJR-UHFFFAOYSA-N
XLogP2.30
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 134012423
5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 124813826
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
5-methyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 64915572
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222
(3R)-3-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
CID 95145854
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile?
The IUPAC name of 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile (CID 71848210) is 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile.
What is the SMILES notation for 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile?
The canonical SMILES for 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile is N#CC=CCSc1nnc(NCC2CCCO2)s1.
What is the InChIKey of 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile?
The InChIKey is GQYOESJGWBWCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c12-5-1-2-7-17-11-15-14-10(18-11)13-8-9-4-3-6-16-9/h1-2,9H,3-4,6-8H2,(H,13,14).
What are the key properties of 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile?
4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile has a molecular weight of 282.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 71848210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).