2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile

C17H18N4S — CID 133428267

IUPAC2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCN1c1nc(C2CC2)ns1
InChIInChI=1S/C17H18N4S/c18-11-14(12-5-2-1-3-6-12)15-7-4-10-21(15)17-19-16(20-22-17)13-8-9-13/h1-3,5-6,13-15H,4,7-10H2
InChIKeyNBJWKLRVKRJARW-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.69
Rot. Bonds4

About 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile

2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile (PubChem CID 133428267) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
PubChem CID133428267
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCN1c1nc(C2CC2)ns1
InChIInChI=1S/C17H18N4S/c18-11-14(12-5-2-1-3-6-12)15-7-4-10-21(15)17-19-16(20-22-17)13-8-9-13/h1-3,5-6,13-15H,4,7-10H2
InChIKeyNBJWKLRVKRJARW-UHFFFAOYSA-N
XLogP3.69
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-(1-quinazolin-4-ylpyrrolidin-2-yl)acetonitrile
CID 133333339
2-[1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 133333373
2-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 133461468
6-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]pyridine-3-sulfonamide
CID 167971325
[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methanol
CID 65274940
2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-yl)-2-phenylacetonitrile
CID 66633853
2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 133333329
1-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 65280462
5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
CID 103198225
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 136541226
3-cyclohexyl-5-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 128849814
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrazole-3-carboxylic acid
CID 65274629

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile (CID 133428267) is 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCCN1c1nc(C2CC2)ns1.
What is the InChIKey of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The InChIKey is NBJWKLRVKRJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c18-11-14(12-5-2-1-3-6-12)15-7-4-10-21(15)17-19-16(20-22-17)13-8-9-13/h1-3,5-6,13-15H,4,7-10H2.
What are the key properties of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile?
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile has a molecular weight of 310.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-2-phenylacetonitrile is sourced from PubChem (CID 133428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).