N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H22ClN5O2S — CID 17096328

IUPACN-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1NC(c1ccc(OC)cc1)C(C(=O)Nc1ccc(C)c(Cl)c1)S2
InChIInChI=1S/C21H22ClN5O2S/c1-4-17-24-25-21-27(17)26-18(13-6-9-15(29-3)10-7-13)19(30-21)20(28)23-14-8-5-12(2)16(22)11-14/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)
InChIKeyVPPFMRMTXGWMNP-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.21
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17096328) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17096328
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC NameN-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1NC(c1ccc(OC)cc1)C(C(=O)Nc1ccc(C)c(Cl)c1)S2
InChIInChI=1S/C21H22ClN5O2S/c1-4-17-24-25-21-27(17)26-18(13-6-9-15(29-3)10-7-13)19(30-21)20(28)23-14-8-5-12(2)16(22)11-14/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)
InChIKeyVPPFMRMTXGWMNP-UHFFFAOYSA-N
XLogP4.21
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-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-(3-chloro-4-methylphenyl)-6-(4-ethoxyphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965835
(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965712
(6S,7R)-N-(3-chloro-4-methylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980296
(6R,7S)-N-(4-ethoxyphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965777
(6R,7R)-3-ethyl-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643931
(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
(6R,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643991
(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644204
(6R,7S)-6-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981521
(6R,7R)-N-(2,3-dimethylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644115

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17096328) is N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1NC(c1ccc(OC)cc1)C(C(=O)Nc1ccc(C)c(Cl)c1)S2.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is VPPFMRMTXGWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-4-17-24-25-21-27(17)26-18(13-6-9-15(29-3)10-7-13)19(30-21)20(28)23-14-8-5-12(2)16(22)11-14/h5-11,18-19,26H,4H2,1-3H3,(H,23,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17096328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).