3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one

C17H19N3OS — CID 91653501

IUPAC3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one
SMILESCC(c1cccnc1)N(C)Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C17H19N3OS/c1-12(14-5-4-8-18-10-14)19(2)11-13-6-7-15-16(9-13)22-17(21)20(15)3/h4-10,12H,11H2,1-3H3
InChIKeyTYEBABVINUCONE-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one

3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one (PubChem CID 91653501) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one
PubChem CID91653501
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one
SMILESCC(c1cccnc1)N(C)Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C17H19N3OS/c1-12(14-5-4-8-18-10-14)19(2)11-13-6-7-15-16(9-13)22-17(21)20(15)3/h4-10,12H,11H2,1-3H3
InChIKeyTYEBABVINUCONE-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-pyridin-3-ylethanamine
CID 95119543
(1R)-N-[(2,3-dimethylimidazol-4-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 99948670
2-[3-[[methyl(1-pyridin-3-ylethyl)amino]methyl]phenoxy]acetamide
CID 77081738
(1S)-N-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 99928863
N-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 77081354
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120844350
N-methyl-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 143947974
3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 120839548
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
N-[(3-chloro-4-pyridinyl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 77080069
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-N-methyl-1-pyridin-3-ylethanamine
CID 99820131
N-methyl-N-[(7-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 86790235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one (CID 91653501) is 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one is CC(c1cccnc1)N(C)Cc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one?
The InChIKey is TYEBABVINUCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12(14-5-4-8-18-10-14)19(2)11-13-6-7-15-16(9-13)22-17(21)20(15)3/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one?
3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one has a molecular weight of 313.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[methyl(1-pyridin-3-ylethyl)amino]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 91653501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).