N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine

C13H17N3S — CID 97178374

IUPACN-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NC[C@@H]3CCCNC3)nsc2c1
InChIInChI=1S/C13H17N3S/c1-2-6-12-11(5-1)13(16-17-12)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1
InChIKeyOOORGUJNPPQXIG-SNVBAGLBSA-N
MW247.37 g/mol
LogP2.71
Rot. Bonds3

About N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine

N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 97178374) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
PubChem CID97178374
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NC[C@@H]3CCCNC3)nsc2c1
InChIInChI=1S/C13H17N3S/c1-2-6-12-11(5-1)13(16-17-12)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1
InChIKeyOOORGUJNPPQXIG-SNVBAGLBSA-N
XLogP2.71
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(piperidin-3-ylmethyl)-1,2-benzothiazol-3-amine
CID 71636815
N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine
CID 97178372
N-methyl-N-[[(3S)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
CID 97164498
2-N-methyl-3-N-[[(3S)-piperidin-3-yl]methyl]quinoxaline-2,3-diamine
CID 97164709
2-N-methyl-3-N-[[(3R)-piperidin-3-yl]methyl]quinoxaline-2,3-diamine
CID 97164708
3-[(3R)-piperidin-3-yl]oxy-1,2-benzothiazole
CID 71637350
5-(piperidin-3-ylmethylamino)naphthalen-1-ol
CID 80554062
N-(piperidin-3-ylmethyl)quinolin-5-amine
CID 80552964
N-(piperidin-3-ylmethyl)furo[3,2-c]pyridin-4-amine
CID 106535248
4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride
CID 71643897
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine (CID 97178374) is N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine is c1ccc2c(NC[C@@H]3CCCNC3)nsc2c1.
What is the InChIKey of N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is OOORGUJNPPQXIG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-6-12-11(5-1)13(16-17-12)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine?
N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 247.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 97178374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).