2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine

C16H16N4S — CID 63231246

IUPAC2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(N3CCCC3c3cccnc3)sc2c1
InChIInChI=1S/C16H16N4S/c17-12-5-6-13-15(9-12)21-16(19-13)20-8-2-4-14(20)11-3-1-7-18-10-11/h1,3,5-7,9-10,14H,2,4,8,17H2
InChIKeyLGDQYGPZHFEHBH-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.62
Rot. Bonds2

About 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine

2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine (PubChem CID 63231246) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine
PubChem CID63231246
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(N3CCCC3c3cccnc3)sc2c1
InChIInChI=1S/C16H16N4S/c17-12-5-6-13-15(9-12)21-16(19-13)20-8-2-4-14(20)11-3-1-7-18-10-11/h1,3,5-7,9-10,14H,2,4,8,17H2
InChIKeyLGDQYGPZHFEHBH-UHFFFAOYSA-N
XLogP3.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine (CID 63231246) is 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(N3CCCC3c3cccnc3)sc2c1.
What is the InChIKey of 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine?
The InChIKey is LGDQYGPZHFEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-12-5-6-13-15(9-12)21-16(19-13)20-8-2-4-14(20)11-3-1-7-18-10-11/h1,3,5-7,9-10,14H,2,4,8,17H2.
What are the key properties of 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine?
2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine has a molecular weight of 296.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).