4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione

C25H34N4O4S — CID 10929024

IUPAC4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
SMILESO=C1CC(=O)NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C25H34N4O4S/c30-24-19-25(31)27-12-14-29(21-23-9-5-2-6-10-23)16-18-34(32,33)17-15-28(13-11-26-24)20-22-7-3-1-4-8-22/h1-10H,11-21H2,(H,26,30)(H,27,31)
InChIKeyZVCNZOHULOZUNJ-UHFFFAOYSA-N
MW486.64 g/mol
LogP1.04
Rot. Bonds4

About 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione

4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione (PubChem CID 10929024) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione.

Molecular Properties

Compound Name4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
PubChem CID10929024
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
SMILESO=C1CC(=O)NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C25H34N4O4S/c30-24-19-25(31)27-12-14-29(21-23-9-5-2-6-10-23)16-18-34(32,33)17-15-28(13-11-26-24)20-22-7-3-1-4-8-22/h1-10H,11-21H2,(H,26,30)(H,27,31)
InChIKeyZVCNZOHULOZUNJ-UHFFFAOYSA-N
XLogP1.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione with MolForge

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Related Compounds

4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
CID 11113478
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
CID 158163662
azane;1-benzylpiperazine
CID 174866973
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
CID 11518621
3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione
CID 177459170

Frequently Asked Questions

What is the IUPAC name of 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione?
The IUPAC name of 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione (CID 10929024) is 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione.
What is the SMILES notation for 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione?
The canonical SMILES for 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione is O=C1CC(=O)NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCN1.
What is the InChIKey of 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione?
The InChIKey is ZVCNZOHULOZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c30-24-19-25(31)27-12-14-29(21-23-9-5-2-6-10-23)16-18-34(32,33)17-15-28(13-11-26-24)20-22-7-3-1-4-8-22/h1-10H,11-21H2,(H,26,30)(H,27,31).
What are the key properties of 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione?
4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione has a molecular weight of 486.64 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione is sourced from PubChem (CID 10929024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).