4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide

C26H36N4O2S2 — CID 139686620

About 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide

4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (PubChem CID 139686620) has the molecular formula C26H36N4O2S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.

Molecular Properties

• Compound Name: 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
• PubChem CID: 139686620
• Molecular Formula: C26H36N4O2S2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.23
• IUPAC Name: 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
• SMILES: O=C(CCCNC(=S)NCc1ccccc1)N/C=C\CCOc1csc(CN2CCCCC2)c1
• InChI: InChI=1S/C26H36N4O2S2/c31-25(12-9-14-28-26(33)29-19-22-10-3-1-4-11-22)27-13-5-8-17-32-23-18-24(34-21-23)20-30-15-6-2-7-16-30/h1,3-5,10-11,13,18,21H,2,6-9,12,14-17,19-20H2,(H,27,31)(H2,28,29,33)/b13-5-
• InChIKey: HLUXTCVAJHEQQU-ACAGNQJTSA-N
• XLogP: 4.58
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?

The IUPAC name of 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (CID 139686620) is 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.

What is the SMILES notation for 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?

The canonical SMILES for 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is O=C(CCCNC(=S)NCc1ccccc1)N/C=C\CCOc1csc(CN2CCCCC2)c1.

What is the InChIKey of 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?

The InChIKey is HLUXTCVAJHEQQU-ACAGNQJTSA-N. The full InChI is InChI=1S/C26H36N4O2S2/c31-25(12-9-14-28-26(33)29-19-22-10-3-1-4-11-22)27-13-5-8-17-32-23-18-24(34-21-23)20-30-15-6-2-7-16-30/h1,3-5,10-11,13,18,21H,2,6-9,12,14-17,19-20H2,(H,27,31)(H2,28,29,33)/b13-5-.

What are the key properties of 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?

4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide has a molecular weight of 500.73 g/mol, XLogP of 4.58, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is sourced from PubChem (CID 139686620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).