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

C22H24ClN5O2S — CID 17132113

IUPAC6-(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
SMILESCCCc1nnc2n1NC(c1ccc(OC)c(Cl)c1)C(C(=O)Nc1ccc(C)cc1)S2
InChIInChI=1S/C22H24ClN5O2S/c1-4-5-18-25-26-22-28(18)27-19(14-8-11-17(30-3)16(23)12-14)20(31-22)21(29)24-15-9-6-13(2)7-10-15/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)
InChIKeyIPXIRMAGPIFLMV-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.60
Rot. Bonds6

About 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

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 (PubChem CID 17132113) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID17132113
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name6-(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
SMILESCCCc1nnc2n1NC(c1ccc(OC)c(Cl)c1)C(C(=O)Nc1ccc(C)cc1)S2
InChIInChI=1S/C22H24ClN5O2S/c1-4-5-18-25-26-22-28(18)27-19(14-8-11-17(30-3)16(23)12-14)20(31-22)21(29)24-15-9-6-13(2)7-10-15/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)
InChIKeyIPXIRMAGPIFLMV-UHFFFAOYSA-N
XLogP4.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nnc2n1NC(c1ccc(OC)c(Cl)c1)C(C(=O)Nc1ccc(C)cc1)S2.
What is the InChIKey of 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?
The InChIKey is IPXIRMAGPIFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-4-5-18-25-26-22-28(18)27-19(14-8-11-17(30-3)16(23)12-14)20(31-22)21(29)24-15-9-6-13(2)7-10-15/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 457.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17132113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).