3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one

C15H15N3OS — CID 86768157

IUPAC3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc3ccccc3s2)c(=O)[nH]1
InChIInChI=1S/C15H15N3OS/c1-9-7-10(2)17-14(19)11(9)8-16-15-18-12-5-3-4-6-13(12)20-15/h3-7H,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCEAQDQHKZXRLRW-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.21
Rot. Bonds3

About 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 86768157) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID86768157
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc3ccccc3s2)c(=O)[nH]1
InChIInChI=1S/C15H15N3OS/c1-9-7-10(2)17-14(19)11(9)8-16-15-18-12-5-3-4-6-13(12)20-15/h3-7H,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCEAQDQHKZXRLRW-UHFFFAOYSA-N
XLogP3.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135463192
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75413647
3-[[(6-bromoquinolin-2-yl)amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 133345552
2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
CID 135417601
1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47015531
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 166356504

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 86768157) is 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CNc2nc3ccccc3s2)c(=O)[nH]1.
What is the InChIKey of 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is CEAQDQHKZXRLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-7-10(2)17-14(19)11(9)8-16-15-18-12-5-3-4-6-13(12)20-15/h3-7H,8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 285.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 86768157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).