4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide

C27H47N5O4S — CID 142952315

About 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide

4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 142952315) has the molecular formula C27H47N5O4S and a molecular weight of 537.77 g/mol. Its IUPAC name is 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 142952315
• Molecular Formula: C27H47N5O4S
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.33
• IUPAC Name: 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: C=S(=O)(N1CCN(c2ccc(OCCCC)cc2)CC1)C1(C(=O)NO)CCN(CCN(CC)CC)CC1
• InChI: InChI=1S/C27H47N5O4S/c1-5-8-23-36-25-11-9-24(10-12-25)31-19-21-32(22-20-31)37(4,35)27(26(33)28-34)13-15-30(16-14-27)18-17-29(6-2)7-3/h9-12,34H,4-8,13-23H2,1-3H3,(H,28,33)
• InChIKey: JAGYLRDAEUUZKU-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide (CID 142952315) is 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide is C=S(=O)(N1CCN(c2ccc(OCCCC)cc2)CC1)C1(C(=O)NO)CCN(CCN(CC)CC)CC1.

What is the InChIKey of 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is JAGYLRDAEUUZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5O4S/c1-5-8-23-36-25-11-9-24(10-12-25)31-19-21-32(22-20-31)37(4,35)27(26(33)28-34)13-15-30(16-14-27)18-17-29(6-2)7-3/h9-12,34H,4-8,13-23H2,1-3H3,(H,28,33).

What are the key properties of 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide?

4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 537.77 g/mol, XLogP of 2.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 142952315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).