N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H23N5O2S — CID 17088362

IUPACN-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc(C2Nn3c(C)nnc3SC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-28-17-11-9-16(10-12-17)18-19(29-21-24-23-14(2)26(21)25-18)20(27)22-13-15-7-5-4-6-8-15/h4-12,18-19,25H,3,13H2,1-2H3,(H,22,27)
InChIKeyLRDWCRGANODPNO-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.06
Rot. Bonds6

About N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17088362) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17088362
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc(C2Nn3c(C)nnc3SC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-28-17-11-9-16(10-12-17)18-19(29-21-24-23-14(2)26(21)25-18)20(27)22-13-15-7-5-4-6-8-15/h4-12,18-19,25H,3,13H2,1-2H3,(H,22,27)
InChIKeyLRDWCRGANODPNO-UHFFFAOYSA-N
XLogP3.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,7S)-6-(4-ethoxyphenyl)-3-methyl-N-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651449
(6S,7R)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980856
(6R,7R)-3-methyl-N-[(4-methylphenyl)methyl]-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651321
(6R,7S)-3-methyl-6-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980962
(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
(6S,7S)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981102
(6S,7S)-N-butyl-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651584
(6S,7S)-N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981114
N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088348
(6R,7S)-6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979783
(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029
(6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 124763342

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17088362) is N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc(C2Nn3c(C)nnc3SC2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is LRDWCRGANODPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-28-17-11-9-16(10-12-17)18-19(29-21-24-23-14(2)26(21)25-18)20(27)22-13-15-7-5-4-6-8-15/h4-12,18-19,25H,3,13H2,1-2H3,(H,22,27).
What are the key properties of N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17088362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).