6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

C22H24N4O3S — CID 22553932

About 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553932) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
• PubChem CID: 22553932
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)SCCO1
• InChI: InChI=1S/C22H24N4O3S/c1-16-20(30-14-13-29-16)21(27)24-18-6-4-5-17(15-18)22(28)26-11-9-25(10-12-26)19-7-2-3-8-23-19/h2-8,15H,9-14H2,1H3,(H,24,27)
• InChIKey: LIKIHMYGAWJIOX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?

The IUPAC name of 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553932) is 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

What is the SMILES notation for 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?

The canonical SMILES for 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)SCCO1.

What is the InChIKey of 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?

The InChIKey is LIKIHMYGAWJIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-16-20(30-14-13-29-16)21(27)24-18-6-4-5-17(15-18)22(28)26-11-9-25(10-12-26)19-7-2-3-8-23-19/h2-8,15H,9-14H2,1H3,(H,24,27).

What are the key properties of 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?

6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).