4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride

C32H45Cl2N5O5 — CID 137003860

About 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride

4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride (PubChem CID 137003860) has the molecular formula C32H45Cl2N5O5 and a molecular weight of 650.65 g/mol. Its IUPAC name is 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride
• PubChem CID: 137003860
• Molecular Formula: C32H45Cl2N5O5
• Molecular Weight: 650.65 g/mol
• Exact Mass: 649.28
• IUPAC Name: 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCN)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C32H43N5O5.2ClH/c1-4-34-32(41)30-29(31(42-35-30)25-18-24(21(2)3)26(38)19-27(25)39)23-11-9-22(10-12-23)20-36-14-16-37(17-15-36)28(40)8-6-5-7-13-33;;/h9-12,18-19,21,38-39H,4-8,13-17,20,33H2,1-3H3,(H,34,41);2*1H
• InChIKey: WJPKVEBKZWQDOZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 145.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride?

The IUPAC name of 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride (CID 137003860) is 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride?

The canonical SMILES for 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCN)CC2)cc1.Cl.Cl.

What is the InChIKey of 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride?

The InChIKey is WJPKVEBKZWQDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5.2ClH/c1-4-34-32(41)30-29(31(42-35-30)25-18-24(21(2)3)26(38)19-27(25)39)23-11-9-22(10-12-23)20-36-14-16-37(17-15-36)28(40)8-6-5-7-13-33;;/h9-12,18-19,21,38-39H,4-8,13-17,20,33H2,1-3H3,(H,34,41);2*1H.

What are the key properties of 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride?

4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride has a molecular weight of 650.65 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 137003860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).