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

C20H20ClN5OS — CID 40979691

IUPAC(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5OS/c1-11-4-7-14(8-5-11)17-18(28-20-24-23-13(3)26(20)25-17)19(27)22-15-9-6-12(2)16(21)10-15/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyUOUAKHARLXMCTI-ZWKOTPCHSA-N
MW413.93 g/mol
LogP4.25
Rot. Bonds3

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

(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979691) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979691
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5OS/c1-11-4-7-14(8-5-11)17-18(28-20-24-23-13(3)26(20)25-17)19(27)22-15-9-6-12(2)16(21)10-15/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyUOUAKHARLXMCTI-ZWKOTPCHSA-N
XLogP4.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-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

(6S,7S)-N-(4-bromo-3-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979661
(6S,7S)-N-(3-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979677
N,6-bis(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 12007985
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979720
(6S,7S)-N-(4-bromophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979681
(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
N-(4-bromo-2-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088074
(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
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
(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980421
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979691) is (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is UOUAKHARLXMCTI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-11-4-7-14(8-5-11)17-18(28-20-24-23-13(3)26(20)25-17)19(27)22-15-9-6-12(2)16(21)10-15/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1.
What are the key properties of (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).