(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H24ClN5O2S — CID 40981564

IUPAC(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2
InChIInChI=1S/C22H24ClN5O2S/c1-3-7-18-25-26-22-28(18)27-19(14-10-12-15(13-11-14)30-4-2)20(31-22)21(29)24-17-9-6-5-8-16(17)23/h5-6,8-13,19-20,27H,3-4,7H2,1-2H3,(H,24,29)/t19-,20+/m0/s1
InChIKeySNRQBCDIJGMZSY-VQTJNVASSA-N
MW457.99 g/mol
LogP4.68
Rot. Bonds7

About (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981564) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981564
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2
InChIInChI=1S/C22H24ClN5O2S/c1-3-7-18-25-26-22-28(18)27-19(14-10-12-15(13-11-14)30-4-2)20(31-22)21(29)24-17-9-6-5-8-16(17)23/h5-6,8-13,19-20,27H,3-4,7H2,1-2H3,(H,24,29)/t19-,20+/m0/s1
InChIKeySNRQBCDIJGMZSY-VQTJNVASSA-N
XLogP4.68
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981247
(6S,7R)-6-(4-ethoxyphenyl)-N-(2-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981588
(6S,7R)-N-(2-chlorophenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981366
N-(2,3-dimethylphenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230908
(6S,7R)-N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965733
N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096322
(6R,7R)-N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965731
(6S,7R)-N-(3-chloro-2-methylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981260
6-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17101678
(6R,7S)-N-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670189
N-(2-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132153
(6S,7R)-N-(4-ethoxyphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670154

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981564) is (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccccc1Cl)S2.
What is the InChIKey of (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is SNRQBCDIJGMZSY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-3-7-18-25-26-22-28(18)27-19(14-10-12-15(13-11-14)30-4-2)20(31-22)21(29)24-17-9-6-5-8-16(17)23/h5-6,8-13,19-20,27H,3-4,7H2,1-2H3,(H,24,29)/t19-,20+/m0/s1.
What are the key properties of (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 457.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).