[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone

C24H26ClN5O2S — CID 17088288

IUPAC[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCC2C)cc1Cl
InChIInChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3
InChIKeyJNNCWLOWTZCVNP-UHFFFAOYSA-N
MW484.03 g/mol
LogP4.77
Rot. Bonds4

About [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone

[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 17088288) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone
PubChem CID17088288
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCC2C)cc1Cl
InChIInChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3
InChIKeyJNNCWLOWTZCVNP-UHFFFAOYSA-N
XLogP4.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone (CID 17088288) is [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone is COc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCC2C)cc1Cl.
What is the InChIKey of [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is JNNCWLOWTZCVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3.
What are the key properties of [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone?
[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 484.03 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17088288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).