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

C23H31N3O3S — CID 20955111

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

N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20955111) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
• PubChem CID: 20955111
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1NC(=O)C1=CSCCO1
• InChI: InChI=1S/C23H31N3O3S/c1-17-5-6-18(15-20(17)24-22(27)21-16-30-14-13-29-21)23(28)26-11-7-19(8-12-26)25-9-3-2-4-10-25/h5-6,15-16,19H,2-4,7-14H2,1H3,(H,24,27)
• InChIKey: KBHDJWUHVURWSJ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20955111) is N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

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

The canonical SMILES for N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1NC(=O)C1=CSCCO1.

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

The InChIKey is KBHDJWUHVURWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-5-6-18(15-20(17)24-22(27)21-16-30-14-13-29-21)23(28)26-11-7-19(8-12-26)25-9-3-2-4-10-25/h5-6,15-16,19H,2-4,7-14H2,1H3,(H,24,27).

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

N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).