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

C21H22ClN5OS — CID 40980988

IUPAC(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5OS/c1-3-26(4-2)20(28)18-17(14-10-12-16(22)13-11-14)25-27-19(23-24-21(27)29-18)15-8-6-5-7-9-15/h5-13,17-18,25H,3-4H2,1-2H3/t17-,18-/m0/s1
InChIKeySXYDSIFMTJAZET-ROUUACIJSA-N
MW427.96 g/mol
LogP4.23
Rot. Bonds5

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

(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980988) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980988
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5OS/c1-3-26(4-2)20(28)18-17(14-10-12-16(22)13-11-14)25-27-19(23-24-21(27)29-18)15-8-6-5-7-9-15/h5-13,17-18,25H,3-4H2,1-2H3/t17-,18-/m0/s1
InChIKeySXYDSIFMTJAZET-ROUUACIJSA-N
XLogP4.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-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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Related Compounds

(6R,7R)-6-(4-chlorophenyl)-3-phenyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980967
(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
(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
(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
(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
(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
(6R,7R)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980518
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517
ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
CID 46910906
(6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981187
(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
N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332455

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980988) is (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-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 (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is SXYDSIFMTJAZET-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-3-26(4-2)20(28)18-17(14-10-12-16(22)13-11-14)25-27-19(23-24-21(27)29-18)15-8-6-5-7-9-15/h5-13,17-18,25H,3-4H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).