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

C20H20BrN5O3S — CID 40980090

IUPAC(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-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)Nc2ccccc2OC)cc1Br
InChIInChI=1S/C20H20BrN5O3S/c1-11-23-24-20-26(11)25-17(12-8-9-15(28-2)13(21)10-12)18(30-20)19(27)22-14-6-4-5-7-16(14)29-3/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyOZHCGWVPSMHUGQ-ZWKOTPCHSA-N
MW490.38 g/mol
LogP3.76
Rot. Bonds5

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

(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980090) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-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)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980090
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-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)Nc2ccccc2OC)cc1Br
InChIInChI=1S/C20H20BrN5O3S/c1-11-23-24-20-26(11)25-17(12-8-9-15(28-2)13(21)10-12)18(30-20)19(27)22-14-6-4-5-7-16(14)29-3/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyOZHCGWVPSMHUGQ-ZWKOTPCHSA-N
XLogP3.76
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980092
(6S,7S)-N-(2-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979741
N-(2-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186272
(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
(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,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 98543476
(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
(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
(6S,7S)-6-(3-bromo-4-methoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980995
(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
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,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979283

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-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)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980090) is (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-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)-6-(3-bromo-4-methoxyphenyl)-N-(2-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)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-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)Nc2ccccc2OC)cc1Br.
What is the InChIKey of (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is OZHCGWVPSMHUGQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-11-23-24-20-26(11)25-17(12-8-9-15(28-2)13(21)10-12)18(30-20)19(27)22-14-6-4-5-7-16(14)29-3/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18+/m0/s1.
What are the key properties of (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-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 490.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-(3-bromo-4-methoxyphenyl)-N-(2-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 40980090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).