benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate

C25H29N3O6S — CID 22377091

IUPACbenzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
SMILES[H]/N=C1\CC=C(N2CC(C(=O)N3CCC(OC(=O)OCc4ccccc4)CC3)OC2=O)C(C)=C1SC
InChIInChI=1S/C25H29N3O6S/c1-16-20(9-8-19(26)22(16)35-2)28-14-21(34-24(28)30)23(29)27-12-10-18(11-13-27)33-25(31)32-15-17-6-4-3-5-7-17/h3-7,9,18,21,26H,8,10-15H2,1-2H3/b26-19+
InChIKeyYYHLVGXALGLZBS-LGUFXXKBSA-N
MW499.59 g/mol
LogP4.10
Rot. Bonds6

About benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate

benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate (PubChem CID 22377091) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Namebenzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
PubChem CID22377091
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namebenzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
SMILES[H]/N=C1\CC=C(N2CC(C(=O)N3CCC(OC(=O)OCc4ccccc4)CC3)OC2=O)C(C)=C1SC
InChIInChI=1S/C25H29N3O6S/c1-16-20(9-8-19(26)22(16)35-2)28-14-21(34-24(28)30)23(29)27-12-10-18(11-13-27)33-25(31)32-15-17-6-4-3-5-7-17/h3-7,9,18,21,26H,8,10-15H2,1-2H3/b26-19+
InChIKeyYYHLVGXALGLZBS-LGUFXXKBSA-N
XLogP4.10
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate with MolForge

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Related Compounds

benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
CID 22377094
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
CID 173328646
benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
CID 19965523
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
CID 151362663
benzyl [1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl] carbonate
CID 67589610
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 71214902
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?
The IUPAC name of benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate (CID 22377091) is benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate.
What is the SMILES notation for benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?
The canonical SMILES for benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate is [H]/N=C1\CC=C(N2CC(C(=O)N3CCC(OC(=O)OCc4ccccc4)CC3)OC2=O)C(C)=C1SC.
What is the InChIKey of benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?
The InChIKey is YYHLVGXALGLZBS-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-16-20(9-8-19(26)22(16)35-2)28-14-21(34-24(28)30)23(29)27-12-10-18(11-13-27)33-25(31)32-15-17-6-4-3-5-7-17/h3-7,9,18,21,26H,8,10-15H2,1-2H3/b26-19+.
What are the key properties of benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?
benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate has a molecular weight of 499.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [1-[3-(4-imino-6-methyl-5-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 22377091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).