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

C16H21N5O3S — CID 92651432

IUPAC(6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOCCNC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21N5O3S/c1-10-18-19-16-21(10)20-13(11-4-6-12(24-3)7-5-11)14(25-16)15(22)17-8-9-23-2/h4-7,13-14,20H,8-9H2,1-3H3,(H,17,22)/t13-,14+/m0/s1
InChIKeyXHUCGMODMDCVHP-UONOGXRCSA-N
MW363.44 g/mol
LogP1.12
Rot. Bonds6

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

(6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 92651432) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-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-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID92651432
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOCCNC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21N5O3S/c1-10-18-19-16-21(10)20-13(11-4-6-12(24-3)7-5-11)14(25-16)15(22)17-8-9-23-2/h4-7,13-14,20H,8-9H2,1-3H3,(H,17,22)/t13-,14+/m0/s1
InChIKeyXHUCGMODMDCVHP-UONOGXRCSA-N
XLogP1.12
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R,7S)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651431
(6R,7S)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981025
(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)-6-(4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651562
N,6-bis(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186211
(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)-N-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979778
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005424
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40520449
(6S,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005422
(6R,7R)-N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979228
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979273

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-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-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 92651432) is (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-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 (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-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-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COCCNC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is XHUCGMODMDCVHP-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-18-19-16-21(10)20-13(11-4-6-12(24-3)7-5-11)14(25-16)15(22)17-8-9-23-2/h4-7,13-14,20H,8-9H2,1-3H3,(H,17,22)/t13-,14+/m0/s1.
What are the key properties of (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 92651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).