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

C23H18ClN5OS — CID 40979424

IUPAC(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5OS/c24-17-13-11-15(12-14-17)19-20(22(30)25-18-9-5-2-6-10-18)31-23-27-26-21(29(23)28-19)16-7-3-1-4-8-16/h1-14,19-20,28H,(H,25,30)/t19-,20+/m1/s1
InChIKeyFUDKXAZTKXHHRO-UXHICEINSA-N
MW447.95 g/mol
LogP5.00
Rot. Bonds4

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

(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979424) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979424
Molecular FormulaC23H18ClN5OS
Molecular Weight447.95 g/mol
Exact Mass447.09
IUPAC Name(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5OS/c24-17-13-11-15(12-14-17)19-20(22(30)25-18-9-5-2-6-10-18)31-23-27-26-21(29(23)28-19)16-7-3-1-4-8-16/h1-14,19-20,28H,(H,25,30)/t19-,20+/m1/s1
InChIKeyFUDKXAZTKXHHRO-UXHICEINSA-N
XLogP5.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-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

(6S,7R)-N-(4-chlorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980494
(6R,7S)-6-(4-chlorophenyl)-N-(2-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979413
(6R,7R)-N,6-bis(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978860
(6S,7R)-N-(4-chlorophenyl)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979473
6-(4-methoxyphenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078713
N-(4-fluorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332453
methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 17078706
(6S,7R)-6-(4-chlorophenyl)-3-ethyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644160
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088202
N,6-bis(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 12007985
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408
(6S,7S)-N-(3,5-dimethylphenyl)-6-(4-fluorophenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980601

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979424) is (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is O=C(Nc1ccccc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is FUDKXAZTKXHHRO-UXHICEINSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c24-17-13-11-15(12-14-17)19-20(22(30)25-18-9-5-2-6-10-18)31-23-27-26-21(29(23)28-19)16-7-3-1-4-8-16/h1-14,19-20,28H,(H,25,30)/t19-,20+/m1/s1.
What are the key properties of (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).