1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone

C17H18N2OS — CID 71972315

IUPAC1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CC(C)Sc3ccccc32)cn1
InChIInChI=1S/C17H18N2OS/c1-12-7-8-14(10-18-12)9-17(20)19-11-13(2)21-16-6-4-3-5-15(16)19/h3-8,10,13H,9,11H2,1-2H3
InChIKeyLBAKBEQTLQSSEO-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.46
Rot. Bonds2

About 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone

1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 71972315) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID71972315
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CC(C)Sc3ccccc32)cn1
InChIInChI=1S/C17H18N2OS/c1-12-7-8-14(10-18-12)9-17(20)19-11-13(2)21-16-6-4-3-5-15(16)19/h3-8,10,13H,9,11H2,1-2H3
InChIKeyLBAKBEQTLQSSEO-UHFFFAOYSA-N
XLogP3.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenothiazin-10-yl(pyridin-3-yl)methanone
CID 718425
1-(1-Pyrrolidinyl)-2-(8-quinolinylthio)ethanone
CID 975656
2-methyl-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16286851
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341018
1-Methyl-6-[5-[(6-methyl-2-pyridinyl)sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one
CID 77846239
1-[4-(4-benzylpiperazino)-4-oxobutyl]-1H-pyrido[2,3-b][1,4]thiazin-2(3H)-one
CID 5307854
4-benzyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 6619999
4-(4-methylbenzyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16194050
4-(4-methylbenzyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16195439
(2E)-2-[(4-Methylphenyl)methylidene]-3-oxo-N-[(pyridin-2-YL)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 24789623
4-(2-Methylthiophenyl)-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 25107651
Negative control for BTZO-1
CID 155558842

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone (CID 71972315) is 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2CC(C)Sc3ccccc32)cn1.
What is the InChIKey of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is LBAKBEQTLQSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-7-8-14(10-18-12)9-17(20)19-11-13(2)21-16-6-4-3-5-15(16)19/h3-8,10,13H,9,11H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone?
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 298.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 71972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).