2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole

C22H19N3S — CID 68990612

IUPAC2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESc1ccc(C2CCCN2c2nc3ccc(-c4ccncc4)cc3s2)cc1
InChIInChI=1S/C22H19N3S/c1-2-5-17(6-3-1)20-7-4-14-25(20)22-24-19-9-8-18(15-21(19)26-22)16-10-12-23-13-11-16/h1-3,5-6,8-13,15,20H,4,7,14H2
InChIKeyUPPMHRZTQMUWGO-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.70
Rot. Bonds3

About 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole

2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole (PubChem CID 68990612) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole
PubChem CID68990612
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESc1ccc(C2CCCN2c2nc3ccc(-c4ccncc4)cc3s2)cc1
InChIInChI=1S/C22H19N3S/c1-2-5-17(6-3-1)20-7-4-14-25(20)22-24-19-9-8-18(15-21(19)26-22)16-10-12-23-13-11-16/h1-3,5-6,8-13,15,20H,4,7,14H2
InChIKeyUPPMHRZTQMUWGO-UHFFFAOYSA-N
XLogP5.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole (CID 68990612) is 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole is c1ccc(C2CCCN2c2nc3ccc(-c4ccncc4)cc3s2)cc1.
What is the InChIKey of 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is UPPMHRZTQMUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-2-5-17(6-3-1)20-7-4-14-25(20)22-24-19-9-8-18(15-21(19)26-22)16-10-12-23-13-11-16/h1-3,5-6,8-13,15,20H,4,7,14H2.
What are the key properties of 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole?
2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 357.48 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 68990612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).