N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C28H42N4O2S — CID 50756291

About N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756291) has the molecular formula C28H42N4O2S and a molecular weight of 498.74 g/mol. Its IUPAC name is N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 50756291
• Molecular Formula: C28H42N4O2S
• Molecular Weight: 498.74 g/mol
• Exact Mass: 498.30
• IUPAC Name: N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCC1CCCCN1CCCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C28H42N4O2S/c1-3-22-13-8-9-15-30(22)16-10-17-32-26(33)24-19-25-23(14-18-35-25)31(24)20-28(32,2)27(34)29-21-11-6-4-5-7-12-21/h14,18-19,21-22H,3-13,15-17,20H2,1-2H3,(H,29,34)
• InChIKey: ZTUJHODJTRLSFY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756291) is N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

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

The canonical SMILES for N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCC1CCCCN1CCCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCCCC1.

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

The InChIKey is ZTUJHODJTRLSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2S/c1-3-22-13-8-9-15-30(22)16-10-17-32-26(33)24-19-25-23(14-18-35-25)31(24)20-28(32,2)27(34)29-21-11-6-4-5-7-12-21/h14,18-19,21-22H,3-13,15-17,20H2,1-2H3,(H,29,34).

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

N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 498.74 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-10-[3-(2-ethylpiperidin-1-yl)propyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 50756291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).