5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine

C13H16FN3S — CID 114138547

IUPAC5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1CNc1nc2cc(F)ccc2s1
InChIInChI=1S/C13H16FN3S/c1-17-6-2-3-10(17)8-15-13-16-11-7-9(14)4-5-12(11)18-13/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyVWDRXUKYPXBUNA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.94
Rot. Bonds3

About 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine

5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 114138547) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID114138547
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1CNc1nc2cc(F)ccc2s1
InChIInChI=1S/C13H16FN3S/c1-17-6-2-3-10(17)8-15-13-16-11-7-9(14)4-5-12(11)18-13/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyVWDRXUKYPXBUNA-UHFFFAOYSA-N
XLogP2.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106027416
5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80613001
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1,3-benzothiazol-2-amine
CID 63898413
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026754
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 54908438
4,5-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 65169756
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 114119928
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142582
4-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 106027180
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 106049307

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine (CID 114138547) is 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine is CN1CCCC1CNc1nc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is VWDRXUKYPXBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-17-6-2-3-10(17)8-15-13-16-11-7-9(14)4-5-12(11)18-13/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine?
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 265.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114138547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).