methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

C15H16N4O3S — CID 131687945

IUPACmethyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)c1csnn1)CC2
InChIInChI=1S/C15H16N4O3S/c1-9-11(15(21)22-2)7-10-3-5-19(6-4-12(10)16-9)14(20)13-8-23-18-17-13/h7-8H,3-6H2,1-2H3
InChIKeyNYEAWNSQGRZGDG-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (PubChem CID 131687945) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
PubChem CID131687945
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)c1csnn1)CC2
InChIInChI=1S/C15H16N4O3S/c1-9-11(15(21)22-2)7-10-3-5-19(6-4-12(10)16-9)14(20)13-8-23-18-17-13/h7-8H,3-6H2,1-2H3
InChIKeyNYEAWNSQGRZGDG-UHFFFAOYSA-N
XLogP1.27
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The IUPAC name of methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (CID 131687945) is methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is COC(=O)c1cc2c(nc1C)CCN(C(=O)c1csnn1)CC2.
What is the InChIKey of methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The InChIKey is NYEAWNSQGRZGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-11(15(21)22-2)7-10-3-5-19(6-4-12(10)16-9)14(20)13-8-23-18-17-13/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 131687945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).