(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C17H22N4O3S — CID 99945487

IUPAC(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C17H22N4O3S/c1-11-14(12(2)19-18-11)8-9-21(3)17(22)15-10-13-6-4-5-7-16(13)25(23,24)20-15/h4-7,15,20H,8-10H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyOEELOUQEUCNGFS-HNNXBMFYSA-N
MW362.46 g/mol
LogP0.93
Rot. Bonds4

About (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 99945487) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID99945487
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C17H22N4O3S/c1-11-14(12(2)19-18-11)8-9-21(3)17(22)15-10-13-6-4-5-7-16(13)25(23,24)20-15/h4-7,15,20H,8-10H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyOEELOUQEUCNGFS-HNNXBMFYSA-N
XLogP0.93
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
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N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-pyridin-2-ylacetamide
CID 77085816
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylquinoline-2-carboxamide
CID 77093849
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-fluoro-N,2-dimethylbenzamide
CID 77083511
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 29096537
(3R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97192154
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77080680
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 71867002
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 45243048
(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974762
5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide
CID 77079296

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 99945487) is (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is Cc1n[nH]c(C)c1CCN(C)C(=O)[C@@H]1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is OEELOUQEUCNGFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-14(12(2)19-18-11)8-9-21(3)17(22)15-10-13-6-4-5-7-16(13)25(23,24)20-15/h4-7,15,20H,8-10H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 99945487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).