methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

C17H19N3O3S — CID 131687805

IUPACmethyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)c1csc(C)n1)CC2
InChIInChI=1S/C17H19N3O3S/c1-10-13(17(22)23-3)8-12-4-6-20(7-5-14(12)18-10)16(21)15-9-24-11(2)19-15/h8-9H,4-7H2,1-3H3
InChIKeyUUDGYOHTZWLRMU-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (PubChem CID 131687805) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
PubChem CID131687805
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)c1csc(C)n1)CC2
InChIInChI=1S/C17H19N3O3S/c1-10-13(17(22)23-3)8-12-4-6-20(7-5-14(12)18-10)16(21)15-9-24-11(2)19-15/h8-9H,4-7H2,1-3H3
InChIKeyUUDGYOHTZWLRMU-UHFFFAOYSA-N
XLogP2.18
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 131687945
methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 155874253
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
N-hydroxy-6-(2-methyl-1,3-thiazole-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carboxamide
CID 88578268
methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 131687954
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
(2-methyl-1,3-thiazol-4-yl)-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]methanone
CID 91632686
7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137212879
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
N,N-dimethyl-6-(2-methyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690468
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110645973
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80707453

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The IUPAC name of methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (CID 131687805) is methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is COC(=O)c1cc2c(nc1C)CCN(C(=O)c1csc(C)n1)CC2.
What is the InChIKey of methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The InChIKey is UUDGYOHTZWLRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-13(17(22)23-3)8-12-4-6-20(7-5-14(12)18-10)16(21)15-9-24-11(2)19-15/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 131687805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).