1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine

C15H21N3OS — CID 82191912

IUPAC1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
SMILESCC(C)COc1ccc2nc(N3CCC(N)C3)sc2c1
InChIInChI=1S/C15H21N3OS/c1-10(2)9-19-12-3-4-13-14(7-12)20-15(17-13)18-6-5-11(16)8-18/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyBWQQWBRYGXUVHZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.87
Rot. Bonds4

About 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine

1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine (PubChem CID 82191912) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
PubChem CID82191912
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
SMILESCC(C)COc1ccc2nc(N3CCC(N)C3)sc2c1
InChIInChI=1S/C15H21N3OS/c1-10(2)9-19-12-3-4-13-14(7-12)20-15(17-13)18-6-5-11(16)8-18/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyBWQQWBRYGXUVHZ-UHFFFAOYSA-N
XLogP2.87
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine (CID 82191912) is 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine is CC(C)COc1ccc2nc(N3CCC(N)C3)sc2c1.
What is the InChIKey of 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine?
The InChIKey is BWQQWBRYGXUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10(2)9-19-12-3-4-13-14(7-12)20-15(17-13)18-6-5-11(16)8-18/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3.
What are the key properties of 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine?
1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine has a molecular weight of 291.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 82191912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).