(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C16H17N3O3S — CID 99974762

IUPAC(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H17N3O3S/c20-16(18-10-7-12-5-8-17-9-6-12)14-11-13-3-1-2-4-15(13)23(21,22)19-14/h1-6,8-9,14,19H,7,10-11H2,(H,18,20)/t14-/m1/s1
InChIKeyRXQOQGVNBFVBEX-CQSZACIVSA-N
MW331.40 g/mol
LogP0.64
Rot. Bonds4

About (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 99974762) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID99974762
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H17N3O3S/c20-16(18-10-7-12-5-8-17-9-6-12)14-11-13-3-1-2-4-15(13)23(21,22)19-14/h1-6,8-9,14,19H,7,10-11H2,(H,18,20)/t14-/m1/s1
InChIKeyRXQOQGVNBFVBEX-CQSZACIVSA-N
XLogP0.64
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974761
(3R)-N-(2-pyridin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178668
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77081042
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99972048
4,4-difluoro-N-(2-pyridin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120954724
(3R)-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178129
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77080680
(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99934548
5-phenyl-N-(4-pyridin-4-ylbutyl)pyrazolidine-3-carboxamide
CID 76532392
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
N-[2-(1H-imidazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 23378535

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 99974762) is (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(NCCc1ccncc1)[C@H]1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is RXQOQGVNBFVBEX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(18-10-7-12-5-8-17-9-6-12)14-11-13-3-1-2-4-15(13)23(21,22)19-14/h1-6,8-9,14,19H,7,10-11H2,(H,18,20)/t14-/m1/s1.
What are the key properties of (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 99974762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).