2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide

C20H20F3N3O2S — CID 146304050

IUPAC2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)SN(C1CCC(O)CC1)CN2
InChIInChI=1S/C20H20F3N3O2S/c21-15-8-12(9-16(22)19(15)23)25-20(28)11-1-6-17-18(7-11)29-26(10-24-17)13-2-4-14(27)5-3-13/h1,6-9,13-14,24,27H,2-5,10H2,(H,25,28)
InChIKeyLYEWPLICJZAPGQ-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.35
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide

2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146304050) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
PubChem CID146304050
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)SN(C1CCC(O)CC1)CN2
InChIInChI=1S/C20H20F3N3O2S/c21-15-8-12(9-16(22)19(15)23)25-20(28)11-1-6-17-18(7-11)29-26(10-24-17)13-2-4-14(27)5-3-13/h1,6-9,13-14,24,27H,2-5,10H2,(H,25,28)
InChIKeyLYEWPLICJZAPGQ-UHFFFAOYSA-N
XLogP4.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
CID 146304042
2-(4-hydroxycyclohexyl)sulfanyl-N-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
CID 121370730
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
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
3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-carboxamide
CID 153394604
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890710
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
N-(2,3-dihydro-1H-indol-5-yl)-3,4,5-trifluorobenzamide
CID 63252893
3-methyl-3-pyridin-4-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 153394631

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide (CID 146304050) is 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)SN(C1CCC(O)CC1)CN2.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is LYEWPLICJZAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c21-15-8-12(9-16(22)19(15)23)25-20(28)11-1-6-17-18(7-11)29-26(10-24-17)13-2-4-14(27)5-3-13/h1,6-9,13-14,24,27H,2-5,10H2,(H,25,28).
What are the key properties of 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide?
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 423.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146304050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).