(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C17H20N4O3S — CID 77084129

IUPAC(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C17H20N4O3S/c22-17(21-9-6-12(7-10-21)14-5-8-18-19-14)15-11-13-3-1-2-4-16(13)25(23,24)20-15/h1-5,8,12,15,20H,6-7,9-11H2,(H,18,19)
InChIKeyCSFMFHFRRGLRAY-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.02
Rot. Bonds2

About (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 77084129) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID77084129
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C17H20N4O3S/c22-17(21-9-6-12(7-10-21)14-5-8-18-19-14)15-11-13-3-1-2-4-16(13)25(23,24)20-15/h1-5,8,12,15,20H,6-7,9-11H2,(H,18,19)
InChIKeyCSFMFHFRRGLRAY-UHFFFAOYSA-N
XLogP1.02
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 70759660
[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 95884982
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70753899
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 120940863
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 97333282
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940862
[(7R)-3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 97339656
[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95768730
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118791937
(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974762

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 77084129) is (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(c2ccn[nH]2)CC1.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is CSFMFHFRRGLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-17(21-9-6-12(7-10-21)14-5-8-18-19-14)15-11-13-3-1-2-4-16(13)25(23,24)20-15/h1-5,8,12,15,20H,6-7,9-11H2,(H,18,19).
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 360.44 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 77084129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).