(3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone

C62H80Cl2N6O4S3 — CID 142987452

About (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone

(3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone (PubChem CID 142987452) has the molecular formula C62H80Cl2N6O4S3 and a molecular weight of 1140.47 g/mol. Its IUPAC name is (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone.

Molecular Properties

• Compound Name: (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone
• PubChem CID: 142987452
• Molecular Formula: C62H80Cl2N6O4S3
• Molecular Weight: 1140.47 g/mol
• Exact Mass: 1138.48
• IUPAC Name: (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone
• SMILES: CCCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cc(Cl)cc(CC)c4)cc3)CC2)CC1.CCOC1=C(C(=O)N2CCC(N3CCN([C@@H](C)c4ccc(-c5ccc(Cl)s5)cc4)[C@H](C)C3)CC2)SCC1
• InChI: InChI=1S/C33H42ClN3O2S.C29H38ClN3O2S2/c1-3-5-19-39-31-12-20-40-32(31)33(38)37-13-10-30(11-14-37)36-17-15-35(16-18-36)24-26-6-8-27(9-7-26)28-21-25(4-2)22-29(34)23-28;1-4-35-25-13-18-36-28(25)29(34)31-14-11-24(12-15-31)32-16-17-33(20(2)19-32)21(3)22-5-7-23(8-6-22)26-9-10-27(30)37-26/h6-9,12,20-23,30H,3-5,10-11,13-19,24H2,1-2H3;5-10,20-21,24H,4,11-19H2,1-3H3/t;20-,21+/m.1/s1
• InChIKey: CEIKZPOKUWIWJU-UNULSACPSA-N
• XLogP: 13.74
• TPSA: 72.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.47
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone?

The IUPAC name of (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone (CID 142987452) is (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone.

What is the SMILES notation for (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone?

The canonical SMILES for (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone is CCCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cc(Cl)cc(CC)c4)cc3)CC2)CC1.CCOC1=C(C(=O)N2CCC(N3CCN([C@@H](C)c4ccc(-c5ccc(Cl)s5)cc4)[C@H](C)C3)CC2)SCC1.

What is the InChIKey of (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone?

The InChIKey is CEIKZPOKUWIWJU-UNULSACPSA-N. The full InChI is InChI=1S/C33H42ClN3O2S.C29H38ClN3O2S2/c1-3-5-19-39-31-12-20-40-32(31)33(38)37-13-10-30(11-14-37)36-17-15-35(16-18-36)24-26-6-8-27(9-7-26)28-21-25(4-2)22-29(34)23-28;1-4-35-25-13-18-36-28(25)29(34)31-14-11-24(12-15-31)32-16-17-33(20(2)19-32)21(3)22-5-7-23(8-6-22)26-9-10-27(30)37-26/h6-9,12,20-23,30H,3-5,10-11,13-19,24H2,1-2H3;5-10,20-21,24H,4,11-19H2,1-3H3/t;20-,21+/m.1/s1.

What are the key properties of (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone?

(3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone has a molecular weight of 1140.47 g/mol, XLogP of 13.74, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-butoxythiophen-2-yl)-[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(5-chlorothiophen-2-yl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone is sourced from PubChem (CID 142987452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).