N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide

C30H40N2O4S — CID 129295917

About N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide

N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide (PubChem CID 129295917) has the molecular formula C30H40N2O4S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
• PubChem CID: 129295917
• Molecular Formula: C30H40N2O4S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.27
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
• SMILES: COc1ccc(C(=O)CCCCCCC(=O)NC(Cc2ccc3c(c2)SCCO3)CN2CCCC2)cc1
• InChI: InChI=1S/C30H40N2O4S/c1-35-26-13-11-24(12-14-26)27(33)8-4-2-3-5-9-30(34)31-25(22-32-16-6-7-17-32)20-23-10-15-28-29(21-23)37-19-18-36-28/h10-15,21,25H,2-9,16-20,22H2,1H3,(H,31,34)
• InChIKey: SBBPGPSHMORISC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide (CID 129295917) is N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide is COc1ccc(C(=O)CCCCCCC(=O)NC(Cc2ccc3c(c2)SCCO3)CN2CCCC2)cc1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide?

The InChIKey is SBBPGPSHMORISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4S/c1-35-26-13-11-24(12-14-26)27(33)8-4-2-3-5-9-30(34)31-25(22-32-16-6-7-17-32)20-23-10-15-28-29(21-23)37-19-18-36-28/h10-15,21,25H,2-9,16-20,22H2,1H3,(H,31,34).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide?

N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide has a molecular weight of 524.73 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide is sourced from PubChem (CID 129295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).