[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone

C25H37N5O4S — CID 67465120

About [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone (PubChem CID 67465120) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
• PubChem CID: 67465120
• Molecular Formula: C25H37N5O4S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.26
• IUPAC Name: [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone
• SMILES: Cc1cc(C)c(S(=O)(=O)N2CCc3onc(C(=O)N4CCN(CCCN(C)C)CC4)c3C2)c(C)c1
• InChI: InChI=1S/C25H37N5O4S/c1-18-15-19(2)24(20(3)16-18)35(32,33)30-10-7-22-21(17-30)23(26-34-22)25(31)29-13-11-28(12-14-29)9-6-8-27(4)5/h15-16H,6-14,17H2,1-5H3
• InChIKey: CJCSSPCYAKSXLD-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?

The IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone (CID 67465120) is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone.

What is the SMILES notation for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?

The canonical SMILES for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCc3onc(C(=O)N4CCN(CCCN(C)C)CC4)c3C2)c(C)c1.

What is the InChIKey of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?

The InChIKey is CJCSSPCYAKSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-18-15-19(2)24(20(3)16-18)35(32,33)30-10-7-22-21(17-30)23(26-34-22)25(31)29-13-11-28(12-14-29)9-6-8-27(4)5/h15-16H,6-14,17H2,1-5H3.

What are the key properties of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone?

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone has a molecular weight of 503.67 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methanone is sourced from PubChem (CID 67465120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).