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

C23H27N5O2S — CID 40981256

IUPAC(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
InChIInChI=1S/C23H27N5O2S/c1-5-6-19-25-26-23-28(19)27-20(16-7-9-18(30-4)10-8-16)21(31-23)22(29)24-17-12-14(2)11-15(3)13-17/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyLPCQVJJNZUGZHW-LEWJYISDSA-N
MW437.57 g/mol
LogP4.25
Rot. Bonds6

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

(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981256) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981256
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
InChIInChI=1S/C23H27N5O2S/c1-5-6-19-25-26-23-28(19)27-20(16-7-9-18(30-4)10-8-16)21(31-23)22(29)24-17-12-14(2)11-15(3)13-17/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyLPCQVJJNZUGZHW-LEWJYISDSA-N
XLogP4.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-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

(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 97263176
(6S,7S)-6-(4-methoxyphenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644410
(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981652
(6R,7S)-6-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981521
(6S,7R)-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981276
(6S,7S)-6-(4-ethylphenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005377
(6R,7S)-N-(3,5-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643997
(6S,7S)-N-(3,5-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643998
(6S,7R)-6-(4-ethoxyphenyl)-N-(3-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981536
(6S,7S)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644326
(6S,7R)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644324
(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981247

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981256) is (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-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-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2.
What is the InChIKey of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is LPCQVJJNZUGZHW-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-6-19-25-26-23-28(19)27-20(16-7-9-18(30-4)10-8-16)21(31-23)22(29)24-17-12-14(2)11-15(3)13-17/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m0/s1.
What are the key properties of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).