5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C23H29N3O3S — CID 4107758

IUPAC5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCC1COC(C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C23H29N3O3S/c1-6-16-13-29-23(5,10-9-14(2)3)26(16)22(28)18-12-17-20(30-18)24-19-15(4)8-7-11-25(19)21(17)27/h7-8,11-12,14,16H,6,9-10,13H2,1-5H3
InChIKeyLTPADVPULKMICK-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.62
Rot. Bonds5

About 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4107758) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4107758
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCC1COC(C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C23H29N3O3S/c1-6-16-13-29-23(5,10-9-14(2)3)26(16)22(28)18-12-17-20(30-18)24-19-15(4)8-7-11-25(19)21(17)27/h7-8,11-12,14,16H,6,9-10,13H2,1-5H3
InChIKeyLTPADVPULKMICK-UHFFFAOYSA-N
XLogP4.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4107758) is 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCC1COC(C)(CCC(C)C)N1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1.
What is the InChIKey of 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is LTPADVPULKMICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-16-13-29-23(5,10-9-14(2)3)26(16)22(28)18-12-17-20(30-18)24-19-15(4)8-7-11-25(19)21(17)27/h7-8,11-12,14,16H,6,9-10,13H2,1-5H3.
What are the key properties of 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 427.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine-3-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4107758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).