4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine

C13H17N3S — CID 82373367

IUPAC4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
SMILESCc1c(N)cc2sc(N3CCCC3)nc2c1C
InChIInChI=1S/C13H17N3S/c1-8-9(2)12-11(7-10(8)14)17-13(15-12)16-5-3-4-6-16/h7H,3-6,14H2,1-2H3
InChIKeyUARWOYGWYLSCJK-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.10
Rot. Bonds1

About 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine

4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine (PubChem CID 82373367) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
PubChem CID82373367
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
SMILESCc1c(N)cc2sc(N3CCCC3)nc2c1C
InChIInChI=1S/C13H17N3S/c1-8-9(2)12-11(7-10(8)14)17-13(15-12)16-5-3-4-6-16/h7H,3-6,14H2,1-2H3
InChIKeyUARWOYGWYLSCJK-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The IUPAC name of 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine (CID 82373367) is 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The canonical SMILES for 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine is Cc1c(N)cc2sc(N3CCCC3)nc2c1C.
What is the InChIKey of 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
The InChIKey is UARWOYGWYLSCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-8-9(2)12-11(7-10(8)14)17-13(15-12)16-5-3-4-6-16/h7H,3-6,14H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine?
4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine has a molecular weight of 247.37 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 82373367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).