(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone

C16H19N3OS — CID 71856349

IUPAC(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(C)(C)Sc3ccccc32)nn1C
InChIInChI=1S/C16H19N3OS/c1-11-9-12(17-18(11)4)15(20)19-10-16(2,3)21-14-8-6-5-7-13(14)19/h5-9H,10H2,1-4H3
InChIKeyPCWDASMEYCLAHD-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.26
Rot. Bonds1

About (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone

(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 71856349) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID71856349
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(C)(C)Sc3ccccc32)nn1C
InChIInChI=1S/C16H19N3OS/c1-11-9-12(17-18(11)4)15(20)19-10-16(2,3)21-14-8-6-5-7-13(14)19/h5-9H,10H2,1-4H3
InChIKeyPCWDASMEYCLAHD-UHFFFAOYSA-N
XLogP3.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
CID 71917360
5-(2,2-dimethyl-3H-1,4-benzothiazine-4-carbonyl)-1-methylpyridin-2-one
CID 71856348
4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 53212909
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
(1,5-dimethylpyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44757097
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
1-(1,5-dimethylpyrazol-3-yl)ethanone;hydrofluoride
CID 159984372
1,5-dimethylpyrazole-3-carboxylic acid;iridium
CID 59657074
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone (CID 71856349) is (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC(C)(C)Sc3ccccc32)nn1C.
What is the InChIKey of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is PCWDASMEYCLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-9-12(17-18(11)4)15(20)19-10-16(2,3)21-14-8-6-5-7-13(14)19/h5-9H,10H2,1-4H3.
What are the key properties of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 301.42 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 71856349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).