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

C19H18ClN5O2S — CID 40980755

IUPAC(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-11-22-23-19-25(11)24-16(12-8-9-15(27-2)14(20)10-12)17(28-19)18(26)21-13-6-4-3-5-7-13/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m1/s1
InChIKeyXRJIGYFVWBTVHL-SJORKVTESA-N
MW415.91 g/mol
LogP3.65
Rot. Bonds4

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

(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980755) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980755
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-11-22-23-19-25(11)24-16(12-8-9-15(27-2)14(20)10-12)17(28-19)18(26)21-13-6-4-3-5-7-13/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m1/s1
InChIKeyXRJIGYFVWBTVHL-SJORKVTESA-N
XLogP3.65
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6R,7S)-N-(4-bromophenyl)-6-(3-chloro-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980796
(6R,7S)-6-(3-chloro-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 40980767
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980751
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980792
(6R,7S)-6-(3-chloro-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 40979602
6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088264
(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-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981340
6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088408
6-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132113
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2-fluorophenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979595
(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980053

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980755) is (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-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-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1Cl.
What is the InChIKey of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is XRJIGYFVWBTVHL-SJORKVTESA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-11-22-23-19-25(11)24-16(12-8-9-15(27-2)14(20)10-12)17(28-19)18(26)21-13-6-4-3-5-7-13/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m1/s1.
What are the key properties of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 415.91 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).