(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C27H26Cl2N4O3S — CID 21169973

About (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 21169973) has the molecular formula C27H26Cl2N4O3S and a molecular weight of 557.50 g/mol. Its IUPAC name is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 21169973
• Molecular Formula: C27H26Cl2N4O3S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.11
• IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1
• InChI: InChI=1S/C27H26Cl2N4O3S/c1-17-3-4-19(15-22(17)28)25-9-6-21(36-25)7-10-26(35)31-27(37)30-20-5-8-24(23(29)16-20)33-13-11-32(12-14-33)18(2)34/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,35,37)/b10-7+
• InChIKey: MDJOGFXGXOMXFI-JXMROGBWSA-N
• XLogP: 5.76
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 21169973) is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)cc2Cl)CC1.

What is the InChIKey of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The InChIKey is MDJOGFXGXOMXFI-JXMROGBWSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S/c1-17-3-4-19(15-22(17)28)25-9-6-21(36-25)7-10-26(35)31-27(37)30-20-5-8-24(23(29)16-20)33-13-11-32(12-14-33)18(2)34/h3-10,15-16H,11-14H2,1-2H3,(H2,30,31,35,37)/b10-7+.

What are the key properties of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 557.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 21169973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).