6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one

C14H19N3OS — CID 120909365

IUPAC6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCC1CN(Cc2ccc3c(c2)sc(=O)n3C)CC1N
InChIInChI=1S/C14H19N3OS/c1-9-6-17(8-11(9)15)7-10-3-4-12-13(5-10)19-14(18)16(12)2/h3-5,9,11H,6-8,15H2,1-2H3
InChIKeyKJWNOKCJMVMRBR-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.38
Rot. Bonds2

About 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one

6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 120909365) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID120909365
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCC1CN(Cc2ccc3c(c2)sc(=O)n3C)CC1N
InChIInChI=1S/C14H19N3OS/c1-9-6-17(8-11(9)15)7-10-3-4-12-13(5-10)19-14(18)16(12)2/h3-5,9,11H,6-8,15H2,1-2H3
InChIKeyKJWNOKCJMVMRBR-UHFFFAOYSA-N
XLogP1.38
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120847134
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
6-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120906147
6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
CID 120842096
4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908997
4-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909731
1-[(3,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575586
6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 166271204
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
(3aS,6aR)-2-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045106
methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate
CID 99799285

Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one (CID 120909365) is 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one is CC1CN(Cc2ccc3c(c2)sc(=O)n3C)CC1N.
What is the InChIKey of 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is KJWNOKCJMVMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-6-17(8-11(9)15)7-10-3-4-12-13(5-10)19-14(18)16(12)2/h3-5,9,11H,6-8,15H2,1-2H3.
What are the key properties of 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 277.39 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 120909365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).