1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide

C21H31N5O5S — CID 3451940

About 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide

1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (PubChem CID 3451940) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
• PubChem CID: 3451940
• Molecular Formula: C21H31N5O5S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.20
• IUPAC Name: 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
• SMILES: CSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCN(C(C)=O)CC4)CN3C(=O)C21
• InChI: InChI=1S/C21H31N5O5S/c1-12(27)24-6-3-13(4-7-24)19(29)22-14-9-16-20(30)23-15-5-8-25(17(28)11-32-2)18(15)21(31)26(16)10-14/h13-16,18H,3-11H2,1-2H3,(H,22,29)(H,23,30)
• InChIKey: MTXOEONDBWNCJU-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (CID 3451940) is 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is CSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCN(C(C)=O)CC4)CN3C(=O)C21.

What is the InChIKey of 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?

The InChIKey is MTXOEONDBWNCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-12(27)24-6-3-13(4-7-24)19(29)22-14-9-16-20(30)23-15-5-8-25(17(28)11-32-2)18(15)21(31)26(16)10-14/h13-16,18H,3-11H2,1-2H3,(H,22,29)(H,23,30).

What are the key properties of 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?

1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).