(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C24H23N5O3S — CID 40980689

IUPAC(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-31-18-12-10-16(11-13-18)20-21(23(30)25-15-19-9-6-14-32-19)33-24-27-26-22(29(24)28-20)17-7-4-3-5-8-17/h3-14,20-21,28H,2,15H2,1H3,(H,25,30)/t20-,21-/m1/s1
InChIKeyCPJFJKUUFMHNGE-NHCUHLMSSA-N
MW461.55 g/mol
LogP4.01
Rot. Bonds7

About (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980689) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980689
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-31-18-12-10-16(11-13-18)20-21(23(30)25-15-19-9-6-14-32-19)33-24-27-26-22(29(24)28-20)17-7-4-3-5-8-17/h3-14,20-21,28H,2,15H2,1H3,(H,25,30)/t20-,21-/m1/s1
InChIKeyCPJFJKUUFMHNGE-NHCUHLMSSA-N
XLogP4.01
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980689) is (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1.
What is the InChIKey of (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is CPJFJKUUFMHNGE-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-2-31-18-12-10-16(11-13-18)20-21(23(30)25-15-19-9-6-14-32-19)33-24-27-26-22(29(24)28-20)17-7-4-3-5-8-17/h3-14,20-21,28H,2,15H2,1H3,(H,25,30)/t20-,21-/m1/s1.
What are the key properties of (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).