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

C12H15N3S — CID 97178372

IUPACN-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NC[C@@H]3CCCN3)nsc2c1
InChIInChI=1S/C12H15N3S/c1-2-6-11-10(5-1)12(15-16-11)14-8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-/m0/s1
InChIKeyCYQPQONLWYYMLW-VIFPVBQESA-N
MW233.34 g/mol
LogP2.46
Rot. Bonds3

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

N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 97178372) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine
PubChem CID97178372
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC NameN-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NC[C@@H]3CCCN3)nsc2c1
InChIInChI=1S/C12H15N3S/c1-2-6-11-10(5-1)12(15-16-11)14-8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-/m0/s1
InChIKeyCYQPQONLWYYMLW-VIFPVBQESA-N
XLogP2.46
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-pyrrolidin-2-yl]methoxy]-1,2-benzothiazole
CID 97178424
2-N-methyl-3-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97164706
3-chloro-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 97164043
3-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97165181
3-chloro-N-(pyrrolidin-2-ylmethyl)quinoxalin-2-amine
CID 71640743
3-(2-piperidin-2-ylethoxy)-1,2-benzothiazole
CID 71636570
3-(2-piperidin-2-ylethoxy)-1,2-benzothiazole;hydrochloride
CID 71636569
N-(pyrrolidin-2-ylmethyl)-1-benzofuran-3-amine
CID 115208111
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
3-N-[[(2S)-piperidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97165179
3-chloro-N-[[(2R)-piperidin-2-yl]methyl]quinoxalin-2-amine
CID 97164042
5-bromo-N-(piperidin-2-ylmethyl)isoquinolin-1-amine
CID 106540424

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine (CID 97178372) is N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine is c1ccc2c(NC[C@@H]3CCCN3)nsc2c1.
What is the InChIKey of N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is CYQPQONLWYYMLW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-6-11-10(5-1)12(15-16-11)14-8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine?
N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 233.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 97178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).