2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine

C13H17N3S — CID 82373389

IUPAC2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine
SMILESCC1CCN(c2nc3cc(N)ccc3s2)CC1
InChIInChI=1S/C13H17N3S/c1-9-4-6-16(7-5-9)13-15-11-8-10(14)2-3-12(11)17-13/h2-3,8-9H,4-7,14H2,1H3
InChIKeyCIVLXOMRVWTMIX-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.11
Rot. Bonds1

About 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine

2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine (PubChem CID 82373389) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine
PubChem CID82373389
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine
SMILESCC1CCN(c2nc3cc(N)ccc3s2)CC1
InChIInChI=1S/C13H17N3S/c1-9-4-6-16(7-5-9)13-15-11-8-10(14)2-3-12(11)17-13/h2-3,8-9H,4-7,14H2,1H3
InChIKeyCIVLXOMRVWTMIX-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine (CID 82373389) is 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine is CC1CCN(c2nc3cc(N)ccc3s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine?
The InChIKey is CIVLXOMRVWTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-4-6-16(7-5-9)13-15-11-8-10(14)2-3-12(11)17-13/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine?
2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine has a molecular weight of 247.37 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 82373389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).