6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C18H24ClN5OS — CID 17088229

IUPAC6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCN(CCC)C(=O)C1Sc2nnc(C)n2NC1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5OS/c1-4-10-23(11-5-2)17(25)16-15(13-6-8-14(19)9-7-13)22-24-12(3)20-21-18(24)26-16/h6-9,15-16,22H,4-5,10-11H2,1-3H3
InChIKeyGAIWNMKKXZJPMG-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.65
Rot. Bonds6

About 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17088229) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17088229
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCN(CCC)C(=O)C1Sc2nnc(C)n2NC1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5OS/c1-4-10-23(11-5-2)17(25)16-15(13-6-8-14(19)9-7-13)22-24-12(3)20-21-18(24)26-16/h6-9,15-16,22H,4-5,10-11H2,1-3H3
InChIKeyGAIWNMKKXZJPMG-UHFFFAOYSA-N
XLogP3.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17088229) is 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCN(CCC)C(=O)C1Sc2nnc(C)n2NC1c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is GAIWNMKKXZJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-4-10-23(11-5-2)17(25)16-15(13-6-8-14(19)9-7-13)22-24-12(3)20-21-18(24)26-16/h6-9,15-16,22H,4-5,10-11H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 393.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17088229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).