N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane

C30H48N4O2S — CID 143130345

About N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane

N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane (PubChem CID 143130345) has the molecular formula C30H48N4O2S and a molecular weight of 528.81 g/mol. Its IUPAC name is N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane.

Molecular Properties

• Compound Name: N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane
• PubChem CID: 143130345
• Molecular Formula: C30H48N4O2S
• Molecular Weight: 528.81 g/mol
• Exact Mass: 528.35
• IUPAC Name: N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane
• SMILES: CC.CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(CCCN2CCCCC2C)C3=O)s1
• InChI: InChI=1S/C28H42N4O2S.C2H6/c1-4-22-17-23-25(35-22)18-24-26(33)32(16-10-15-30-14-9-8-11-20(30)2)28(3,19-31(23)24)27(34)29-21-12-6-5-7-13-21;1-2/h17-18,20-21H,4-16,19H2,1-3H3,(H,29,34);1-2H3
• InChIKey: OWJIXIDGFZFOKZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane?

The IUPAC name of N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane (CID 143130345) is N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane.

What is the SMILES notation for N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane?

The canonical SMILES for N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane is CC.CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(CCCN2CCCCC2C)C3=O)s1.

What is the InChIKey of N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane?

The InChIKey is OWJIXIDGFZFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2S.C2H6/c1-4-22-17-23-25(35-22)18-24-26(33)32(16-10-15-30-14-9-8-11-20(30)2)28(3,19-31(23)24)27(34)29-21-12-6-5-7-13-21;1-2/h17-18,20-21H,4-16,19H2,1-3H3,(H,29,34);1-2H3.

What are the key properties of N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane?

N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane has a molecular weight of 528.81 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane is sourced from PubChem (CID 143130345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).