[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine

C13H17N3S — CID 82383711

IUPAC[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine
SMILESCc1nc2c(N3CCC(CN)C3)cccc2s1
InChIInChI=1S/C13H17N3S/c1-9-15-13-11(3-2-4-12(13)17-9)16-6-5-10(7-14)8-16/h2-4,10H,5-8,14H2,1H3
InChIKeyVOQYYPXMUKCOPG-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.39
Rot. Bonds2

About [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine

[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine (PubChem CID 82383711) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine
PubChem CID82383711
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine
SMILESCc1nc2c(N3CCC(CN)C3)cccc2s1
InChIInChI=1S/C13H17N3S/c1-9-15-13-11(3-2-4-12(13)17-9)16-6-5-10(7-14)8-16/h2-4,10H,5-8,14H2,1H3
InChIKeyVOQYYPXMUKCOPG-UHFFFAOYSA-N
XLogP2.39
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methyl-3-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79044078
[1-(2,3-difluorophenyl)pyrrolidin-3-yl]methanamine
CID 61076640
[1-(2,3-dimethyl-1-benzofuran-4-yl)pyrrolidin-3-yl]methanamine
CID 82385556
5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine
CID 64568220
2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol
CID 114796844
[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanamine
CID 24698861
[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644812
[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
CID 62063097
[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
CID 97165642
(1-quinolin-8-ylpyrrolidin-3-yl)methanol
CID 64863292
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanamine
CID 94342238
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine (CID 82383711) is [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine is Cc1nc2c(N3CCC(CN)C3)cccc2s1.
What is the InChIKey of [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is VOQYYPXMUKCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-15-13-11(3-2-4-12(13)17-9)16-6-5-10(7-14)8-16/h2-4,10H,5-8,14H2,1H3.
What are the key properties of [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine?
[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 247.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 82383711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).