4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile

C15H13N3O2S — CID 121150315

IUPAC4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C15H13N3O2S/c16-9-11-1-3-12(4-2-11)14(19)18-7-5-13(10-18)20-15-17-6-8-21-15/h1-4,6,8,13H,5,7,10H2
InChIKeyOXLSLBMPULJBJS-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.31
Rot. Bonds3

About 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile

4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 121150315) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID121150315
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C15H13N3O2S/c16-9-11-1-3-12(4-2-11)14(19)18-7-5-13(10-18)20-15-17-6-8-21-15/h1-4,6,8,13H,5,7,10H2
InChIKeyOXLSLBMPULJBJS-UHFFFAOYSA-N
XLogP2.31
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 90617599
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299
(4-tert-butylphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150576
(4-propan-2-yloxyphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150357
(3,4-dimethylphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150554
1H-indol-5-yl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150506
4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894
[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121150557
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100627350
[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 121150333
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296
methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
CID 121150532

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile (CID 121150315) is 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC(Oc3nccs3)C2)cc1.
What is the InChIKey of 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is OXLSLBMPULJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-9-11-1-3-12(4-2-11)14(19)18-7-5-13(10-18)20-15-17-6-8-21-15/h1-4,6,8,13H,5,7,10H2.
What are the key properties of 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile?
4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121150315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).