5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

C14H18N2S — CID 84632613

IUPAC5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESCc1cc2nc(CC3CCNC3)sc2cc1C
InChIInChI=1S/C14H18N2S/c1-9-5-12-13(6-10(9)2)17-14(16-12)7-11-3-4-15-8-11/h5-6,11,15H,3-4,7-8H2,1-2H3
InChIKeyOUQOZSZJHJGZCU-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.07
Rot. Bonds2

About 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 84632613) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
PubChem CID84632613
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESCc1cc2nc(CC3CCNC3)sc2cc1C
InChIInChI=1S/C14H18N2S/c1-9-5-12-13(6-10(9)2)17-14(16-12)7-11-3-4-15-8-11/h5-6,11,15H,3-4,7-8H2,1-2H3
InChIKeyOUQOZSZJHJGZCU-UHFFFAOYSA-N
XLogP3.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-2-(piperidin-4-ylmethyl)-1,3-benzothiazole
CID 84638397
6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 79533850
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
4-cyclobutyl-5-methyl-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116829036
4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84628386
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
5-methyl-2-(pyrrolidin-3-ylmethyl)-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 116829024
4-methyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine
CID 83858474
4,7-dimethyl-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 84638390
2-ethyl-4-methyl-5-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116885178
2,3-dimethyl-5-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135159
2-methyl-6-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135525

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (CID 84632613) is 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is Cc1cc2nc(CC3CCNC3)sc2cc1C.
What is the InChIKey of 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is OUQOZSZJHJGZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-9-5-12-13(6-10(9)2)17-14(16-12)7-11-3-4-15-8-11/h5-6,11,15H,3-4,7-8H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 246.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 84632613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).