1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

C15H17N3OS — CID 122156323

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCSc3ccccc32)cn1
InChIInChI=1S/C15H17N3OS/c1-17-11-12(10-16-17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h2-5,10-11H,6-9H2,1H3
InChIKeyAKWHPJDEYUSJBR-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 122156323) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID122156323
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCSc3ccccc32)cn1
InChIInChI=1S/C15H17N3OS/c1-17-11-12(10-16-17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h2-5,10-11H,6-9H2,1H3
InChIKeyAKWHPJDEYUSJBR-UHFFFAOYSA-N
XLogP2.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124594923
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 55342669
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
1-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 138995763
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 56562249
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thiophen-3-ylethanone
CID 51155292
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 122156323) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCSc3ccccc32)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is AKWHPJDEYUSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17-11-12(10-16-17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 287.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 122156323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).