methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C22H28N4O5S — CID 26344040

IUPACmethyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cncs1)CC2
InChIInChI=1S/C22H28N4O5S/c1-30-22(29)20-16-5-8-25(21(28)18-14-23-15-32-18)9-10-26(16)19(27)13-17(20)31-12-11-24-6-3-2-4-7-24/h13-15H,2-12H2,1H3
InChIKeyILVZEOFLCMGBGG-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.65
Rot. Bonds6

About methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 26344040) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID26344040
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Namemethyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cncs1)CC2
InChIInChI=1S/C22H28N4O5S/c1-30-22(29)20-16-5-8-25(21(28)18-14-23-15-32-18)9-10-26(16)19(27)13-17(20)31-12-11-24-6-3-2-4-7-24/h13-15H,2-12H2,1H3
InChIKeyILVZEOFLCMGBGG-UHFFFAOYSA-N
XLogP1.65
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-(4-ethenylbenzoyl)-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42370073
methyl 3-[(5-methylthiophen-2-yl)methyl]-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26275177
methyl 9-(2-morpholin-4-ylethoxy)-7-oxo-3-(spiro[2.4]heptane-2-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755408
methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42368929
methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42365660
methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42439992
methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42480066
methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26402199
methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42341177
methyl 3-ethyl-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757687
methyl 7-oxo-3-[(3R)-5-oxopyrrolidine-3-carbonyl]-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26329719
methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45215132

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 26344040) is methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cncs1)CC2.
What is the InChIKey of methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is ILVZEOFLCMGBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-30-22(29)20-16-5-8-25(21(28)18-14-23-15-32-18)9-10-26(16)19(27)13-17(20)31-12-11-24-6-3-2-4-7-24/h13-15H,2-12H2,1H3.
What are the key properties of methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 26344040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).