2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine

C14H19N3OS — CID 55173608

IUPAC2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine
SMILESCN1CCCC1CCOc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-17-7-2-3-11(17)6-8-18-14-16-12-5-4-10(15)9-13(12)19-14/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyOLMZKXQALJLWIR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.74
Rot. Bonds4

About 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine

2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine (PubChem CID 55173608) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine
PubChem CID55173608
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine
SMILESCN1CCCC1CCOc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS/c1-17-7-2-3-11(17)6-8-18-14-16-12-5-4-10(15)9-13(12)19-14/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyOLMZKXQALJLWIR-UHFFFAOYSA-N
XLogP2.74
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 762831
CID 762831
CID 787095
CID 787095
CID 3147256
CID 3147256
CID 638565
CID 638565
CID 900731
CID 900731
CID 972515
CID 972515
CID 11208093
CID 11208093
CID 660562
CID 660562
CID 16015556
CID 16015556
CID 16015560
CID 16015560
CID 2843416
CID 2843416
CID 12694716
CID 12694716

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine (CID 55173608) is 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine is CN1CCCC1CCOc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine?
The InChIKey is OLMZKXQALJLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-17-7-2-3-11(17)6-8-18-14-16-12-5-4-10(15)9-13(12)19-14/h4-5,9,11H,2-3,6-8,15H2,1H3.
What are the key properties of 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine?
2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine has a molecular weight of 277.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 55173608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).