ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C15H24N4O4S — CID 56911567

IUPACethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCOC(=O)N1CCCn2nc(CN3CCS(=O)(=O)CC3)cc2C1
InChIInChI=1S/C15H24N4O4S/c1-2-23-15(20)18-4-3-5-19-14(12-18)10-13(16-19)11-17-6-8-24(21,22)9-7-17/h10H,2-9,11-12H2,1H3
InChIKeyRADSTGHUDFAZOF-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.48
Rot. Bonds3

About ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 56911567) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID56911567
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Nameethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCCOC(=O)N1CCCn2nc(CN3CCS(=O)(=O)CC3)cc2C1
InChIInChI=1S/C15H24N4O4S/c1-2-23-15(20)18-4-3-5-19-14(12-18)10-13(16-19)11-17-6-8-24(21,22)9-7-17/h10H,2-9,11-12H2,1H3
InChIKeyRADSTGHUDFAZOF-UHFFFAOYSA-N
XLogP0.48
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

formaldehyde;5-methyl-2-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 177033704
methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 56902141
[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 56900935
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 56887693
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
1-[2-[(4-ethylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 56904088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 56911567) is ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CCOC(=O)N1CCCn2nc(CN3CCS(=O)(=O)CC3)cc2C1.
What is the InChIKey of ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is RADSTGHUDFAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-2-23-15(20)18-4-3-5-19-14(12-18)10-13(16-19)11-17-6-8-24(21,22)9-7-17/h10H,2-9,11-12H2,1H3.
What are the key properties of ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 56911567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).