5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide

C24H34N8O4S — CID 118115403

About 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide

5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118115403) has the molecular formula C24H34N8O4S and a molecular weight of 530.66 g/mol. Its IUPAC name is 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118115403
• Molecular Formula: C24H34N8O4S
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.24
• IUPAC Name: 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide
• SMILES: CN(C)C(=O)N(C)C1CCCN(c2cnc(C(N)=O)c(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)n2)C1
• InChI: InChI=1S/C24H34N8O4S/c1-29(2)24(34)30(3)19-5-4-10-32(16-19)20-15-26-21(22(25)33)23(28-20)27-17-6-8-18(9-7-17)31-11-13-37(35,36)14-12-31/h6-9,15,19H,4-5,10-14,16H2,1-3H3,(H2,25,33)(H,27,28)
• InChIKey: YJIFGELAKZSPSL-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 145.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide (CID 118115403) is 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide is CN(C)C(=O)N(C)C1CCCN(c2cnc(C(N)=O)c(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)n2)C1.

What is the InChIKey of 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide?

The InChIKey is YJIFGELAKZSPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4S/c1-29(2)24(34)30(3)19-5-4-10-32(16-19)20-15-26-21(22(25)33)23(28-20)27-17-6-8-18(9-7-17)31-11-13-37(35,36)14-12-31/h6-9,15,19H,4-5,10-14,16H2,1-3H3,(H2,25,33)(H,27,28).

What are the key properties of 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide?

5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 530.66 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).