4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine

C27H34N4OS — CID 166852494

About 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine

4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine (PubChem CID 166852494) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
• PubChem CID: 166852494
• Molecular Formula: C27H34N4OS
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
• SMILES: CCNc1ccc([C@@H](CC)c2ccc(C)c(CN3CCOc4ncccc4S3)c2)c(C)c1N
• InChI: InChI=1S/C27H34N4OS/c1-5-22(23-11-12-24(29-6-2)26(28)19(23)4)20-10-9-18(3)21(16-20)17-31-14-15-32-27-25(33-31)8-7-13-30-27/h7-13,16,22,29H,5-6,14-15,17,28H2,1-4H3/t22-/m0/s1
• InChIKey: BDRMVHWVYOTFNF-QFIPXVFZSA-N
• XLogP: 6.16
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine?

The IUPAC name of 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine (CID 166852494) is 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine.

What is the SMILES notation for 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine?

The canonical SMILES for 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine is CCNc1ccc([C@@H](CC)c2ccc(C)c(CN3CCOc4ncccc4S3)c2)c(C)c1N.

What is the InChIKey of 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine?

The InChIKey is BDRMVHWVYOTFNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-5-22(23-11-12-24(29-6-2)26(28)19(23)4)20-10-9-18(3)21(16-20)17-31-14-15-32-27-25(33-31)8-7-13-30-27/h7-13,16,22,29H,5-6,14-15,17,28H2,1-4H3/t22-/m0/s1.

What are the key properties of 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine?

4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine has a molecular weight of 462.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 166852494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).