2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide

C19H17F3N4O5S — CID 146301381

IUPAC2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cnc2c(c1)S(=O)(=O)N(C1CCC(O)CC1)C(=O)N2
InChIInChI=1S/C19H17F3N4O5S/c20-13-6-10(7-14(21)16(13)22)24-18(28)9-5-15-17(23-8-9)25-19(29)26(32(15,30)31)11-1-3-12(27)4-2-11/h5-8,11-12,27H,1-4H2,(H,24,28)(H,23,25,29)
InChIKeyHNNVCXYZTMDHDF-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide

2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide (PubChem CID 146301381) has the molecular formula C19H17F3N4O5S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
PubChem CID146301381
Molecular FormulaC19H17F3N4O5S
Molecular Weight470.43 g/mol
Exact Mass470.09
IUPAC Name2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cnc2c(c1)S(=O)(=O)N(C1CCC(O)CC1)C(=O)N2
InChIInChI=1S/C19H17F3N4O5S/c20-13-6-10(7-14(21)16(13)22)24-18(28)9-5-15-17(23-8-9)25-19(29)26(32(15,30)31)11-1-3-12(27)4-2-11/h5-8,11-12,27H,1-4H2,(H,24,28)(H,23,25,29)
InChIKeyHNNVCXYZTMDHDF-UHFFFAOYSA-N
XLogP2.59
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
6-amino-5-[(4-hydroxycyclohexyl)sulfamoyl]-N-(3,4,5-trifluorophenyl)pyridine-3-carboxamide
CID 146301674
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 146304050
2-(4-hydroxycyclohexyl)sulfanyl-N-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
CID 121370730
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
CID 146301494
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301306
3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890710
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide (CID 146301381) is 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1cnc2c(c1)S(=O)(=O)N(C1CCC(O)CC1)C(=O)N2.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is HNNVCXYZTMDHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5S/c20-13-6-10(7-14(21)16(13)22)24-18(28)9-5-15-17(23-8-9)25-19(29)26(32(15,30)31)11-1-3-12(27)4-2-11/h5-8,11-12,27H,1-4H2,(H,24,28)(H,23,25,29).
What are the key properties of 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide?
2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 470.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 146301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).