(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C16H15N5O3S — CID 99934548

IUPAC(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCc1cnn2cccnc12)[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H15N5O3S/c22-16(18-9-12-10-19-21-7-3-6-17-15(12)21)13-8-11-4-1-2-5-14(11)25(23,24)20-13/h1-7,10,13,20H,8-9H2,(H,18,22)/t13-/m0/s1
InChIKeySJBIAKDTYGPHRO-ZDUSSCGKSA-N
MW357.40 g/mol
LogP0.25
Rot. Bonds3

About (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 99934548) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID99934548
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCc1cnn2cccnc12)[C@@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H15N5O3S/c22-16(18-9-12-10-19-21-7-3-6-17-15(12)21)13-8-11-4-1-2-5-14(11)25(23,24)20-13/h1-7,10,13,20H,8-9H2,(H,18,22)/t13-/m0/s1
InChIKeySJBIAKDTYGPHRO-ZDUSSCGKSA-N
XLogP0.25
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77080680
2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-quinoline-4-carboxamide
CID 72860863
2-(5-phenyltetrazol-2-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide
CID 90648596
4,4,4-trifluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)butanamide
CID 86286976
(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99972048
5-cyclohexyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 70774352
2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77094277
N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-ylmethanamine
CID 83873099
[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 95803238
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
2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide
CID 72860295

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 99934548) is (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(NCc1cnn2cccnc12)[C@@H]1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is SJBIAKDTYGPHRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N5O3S/c22-16(18-9-12-10-19-21-7-3-6-17-15(12)21)13-8-11-4-1-2-5-14(11)25(23,24)20-13/h1-7,10,13,20H,8-9H2,(H,18,22)/t13-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 99934548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).