N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

C26H35N3O5S — CID 20969749

About N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 20969749) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• PubChem CID: 20969749
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• SMILES: COc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
• InChI: InChI=1S/C26H35N3O5S/c1-19-25(24(34-28-19)13-12-20-8-7-11-23(18-20)33-2)35(31,32)29-16-14-21(15-17-29)26(30)27-22-9-5-3-4-6-10-22/h7-8,11-13,18,21-22H,3-6,9-10,14-17H2,1-2H3,(H,27,30)/b13-12+
• InChIKey: IFQRJYLUJZMSRO-OUKQBFOZSA-N
• XLogP: 4.40
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 20969749) is N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is COc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1.

What is the InChIKey of N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The InChIKey is IFQRJYLUJZMSRO-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-19-25(24(34-28-19)13-12-20-8-7-11-23(18-20)33-2)35(31,32)29-16-14-21(15-17-29)26(30)27-22-9-5-3-4-6-10-22/h7-8,11-13,18,21-22H,3-6,9-10,14-17H2,1-2H3,(H,27,30)/b13-12+.

What are the key properties of N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).