4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H30N4O3S2 — CID 27235802

About 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 27235802) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 27235802
• Molecular Formula: C27H30N4O3S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1
• InChI: InChI=1S/C27H30N4O3S2/c1-3-19(2)34-23-12-6-20(7-13-23)25(32)29-27(35)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)26(33)24-5-4-18-36-24/h4-13,18-19H,3,14-17H2,1-2H3,(H2,28,29,32,35)/t19-/m1/s1
• InChIKey: YABHHNYRKGREMX-LJQANCHMSA-N
• XLogP: 5.01
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 27235802) is 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1.

What is the InChIKey of 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is YABHHNYRKGREMX-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-3-19(2)34-23-12-6-20(7-13-23)25(32)29-27(35)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)26(33)24-5-4-18-36-24/h4-13,18-19H,3,14-17H2,1-2H3,(H2,28,29,32,35)/t19-/m1/s1.

What are the key properties of 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 522.70 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 27235802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).