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

C24H29N3O2S2 — CID 143130683

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

N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 143130683) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 143130683
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCC2)Cn2c(cc3sccc32)C(=O)N1CC1=CC=CCS1
• InChI: InChI=1S/C24H29N3O2S2/c1-24(23(29)25-17-8-4-2-3-5-9-17)16-26-19-11-13-31-21(19)14-20(26)22(28)27(24)15-18-10-6-7-12-30-18/h6-7,10-11,13-14,17H,2-5,8-9,12,15-16H2,1H3,(H,25,29)
• InChIKey: UWVYAFQAJCIQEV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 143130683) is N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-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-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1(C(=O)NC2CCCCCC2)Cn2c(cc3sccc32)C(=O)N1CC1=CC=CCS1.

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

The InChIKey is UWVYAFQAJCIQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-24(23(29)25-17-8-4-2-3-5-9-17)16-26-19-11-13-31-21(19)14-20(26)22(28)27(24)15-18-10-6-7-12-30-18/h6-7,10-11,13-14,17H,2-5,8-9,12,15-16H2,1H3,(H,25,29).

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

N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-11-methyl-9-oxo-10-(2H-thiopyran-6-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 143130683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).