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Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C24H29N3O5S — CID 149329394

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2scnc2CCNC(=O)C1=O
InChIInChI=1S/C24H29N3O5S/c1-15(2)21(27-24(31)32-13-16-6-4-3-5-7-16)19(28)12-17-8-9-20-18(26-14-33-20)10-11-25-23(30)22(17)29/h3-7,14-15,17,21H,8-13H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyYCACGBIJDQOPOZ-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.84
Rot. Bonds7

About Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate

Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 149329394) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound NameBenzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID149329394
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namebenzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2scnc2CCNC(=O)C1=O
InChIInChI=1S/C24H29N3O5S/c1-15(2)21(27-24(31)32-13-16-6-4-3-5-7-16)19(28)12-17-8-9-20-18(26-14-33-20)10-11-25-23(30)22(17)29/h3-7,14-15,17,21H,8-13H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyYCACGBIJDQOPOZ-UHFFFAOYSA-N
XLogP2.84
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 149329394) is benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2scnc2CCNC(=O)C1=O.
What is the InChIKey of Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is YCACGBIJDQOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)21(27-24(31)32-13-16-6-4-3-5-7-16)19(28)12-17-8-9-20-18(26-14-33-20)10-11-25-23(30)22(17)29/h3-7,14-15,17,21H,8-13H2,1-2H3,(H,25,30)(H,27,31).
What are the key properties of Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 471.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 149329394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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