N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide

C26H31N3O3S — CID 6621531

IUPACN-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N(C)C3CCCCC3)c2=O)CCC4)cc1
InChIInChI=1S/C26H31N3O3S/c1-3-17-12-14-19(15-13-17)29-24(31)23-20-10-7-11-21(20)33-25(23)28(26(29)32)16-22(30)27(2)18-8-5-4-6-9-18/h12-15,18H,3-11,16H2,1-2H3
InChIKeyOEPDUCQMDKGHGE-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.06
Rot. Bonds5

About N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide

N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide (PubChem CID 6621531) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
PubChem CID6621531
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N(C)C3CCCCC3)c2=O)CCC4)cc1
InChIInChI=1S/C26H31N3O3S/c1-3-17-12-14-19(15-13-17)29-24(31)23-20-10-7-11-21(20)33-25(23)28(26(29)32)16-22(30)27(2)18-8-5-4-6-9-18/h12-15,18H,3-11,16H2,1-2H3
InChIKeyOEPDUCQMDKGHGE-UHFFFAOYSA-N
XLogP4.06
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide (CID 6621531) is N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide is CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N(C)C3CCCCC3)c2=O)CCC4)cc1.
What is the InChIKey of N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide?
The InChIKey is OEPDUCQMDKGHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-3-17-12-14-19(15-13-17)29-24(31)23-20-10-7-11-21(20)33-25(23)28(26(29)32)16-22(30)27(2)18-8-5-4-6-9-18/h12-15,18H,3-11,16H2,1-2H3.
What are the key properties of N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide?
N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide has a molecular weight of 465.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide is sourced from PubChem (CID 6621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).