N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine

C13H17N3S — CID 97164638

IUPACN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine
SMILESCN(C[C@H]1CCNC1)c1nsc2ccccc12
InChIInChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-11-4-2-3-5-12(11)17-15-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyUMXCXUBMZHTQSZ-JTQLQIEISA-N
MW247.37 g/mol
LogP2.34
Rot. Bonds3

About N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine

N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 97164638) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine
PubChem CID97164638
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine
SMILESCN(C[C@H]1CCNC1)c1nsc2ccccc12
InChIInChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-11-4-2-3-5-12(11)17-15-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyUMXCXUBMZHTQSZ-JTQLQIEISA-N
XLogP2.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[[(3S)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
CID 97164498
N-methyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine;hydrochloride
CID 71641425
N-methyl-N-[(3R)-pyrrolidin-3-yl]-1,2-benzothiazol-3-amine;hydrochloride
CID 71641030
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
N,3-dimethyl-N-(pyrrolidin-3-ylmethyl)pyrazin-2-amine;hydrochloride
CID 71642284
2-N-cyclopropyl-3-N-methyl-3-N-(pyrrolidin-3-ylmethyl)quinoxaline-2,3-diamine;hydrochloride
CID 71642304
N-benzyl-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 56831736
6-bromo-N-methyl-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642240
3-(piperidin-4-ylmethoxy)-1,2-benzothiazole;hydrochloride
CID 71636976
N-methyl-1-phenyl-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 23292007
5-chloro-N-methyl-N-(pyrrolidin-3-ylmethyl)thiophen-2-amine
CID 115208661
N-methyl-6-phenyl-N-(pyrrolidin-3-ylmethyl)pyridazin-3-amine
CID 116973535

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine (CID 97164638) is N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine is CN(C[C@H]1CCNC1)c1nsc2ccccc12.
What is the InChIKey of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is UMXCXUBMZHTQSZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-11-4-2-3-5-12(11)17-15-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 247.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 97164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).