[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine

C12H15N3S — CID 97165642

IUPAC[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H15N3S/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12/h1-4,9H,5-8,13H2/t9-/m0/s1
InChIKeyYYIGVOVKISNRGA-VIFPVBQESA-N
MW233.34 g/mol
LogP2.08
Rot. Bonds2

About [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine

[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine (PubChem CID 97165642) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
PubChem CID97165642
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H15N3S/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12/h1-4,9H,5-8,13H2/t9-/m0/s1
InChIKeyYYIGVOVKISNRGA-VIFPVBQESA-N
XLogP2.08
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644812
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
CID 97169710
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
[1-(1H-indazol-3-yl)pyrrolidin-3-yl]methanamine
CID 83821652
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
[1-(1,2-benzothiazol-3-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71644476
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine (CID 97165642) is [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine is NC[C@@H]1CCN(c2nsc3ccccc23)C1.
What is the InChIKey of [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is YYIGVOVKISNRGA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3S/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12/h1-4,9H,5-8,13H2/t9-/m0/s1.
What are the key properties of [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine?
[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 233.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 97165642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).