[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

C32H39Cl2N3O2S — CID 11204180

About [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (PubChem CID 11204180) has the molecular formula C32H39Cl2N3O2S and a molecular weight of 600.66 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
• PubChem CID: 11204180
• Molecular Formula: C32H39Cl2N3O2S
• Molecular Weight: 600.66 g/mol
• Exact Mass: 599.21
• IUPAC Name: [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
• SMILES: CCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@H](C)C2)CC1
• InChI: InChI=1S/C32H39Cl2N3O2S/c1-4-16-39-30-11-17-40-31(30)32(38)35-12-9-29(10-13-35)36-14-15-37(22(2)21-36)23(3)24-5-7-25(8-6-24)26-18-27(33)20-28(34)19-26/h5-8,11,17-20,22-23,29H,4,9-10,12-16,21H2,1-3H3/t22-,23+/m1/s1
• InChIKey: KDAOFEHYWQQTRZ-PKTZIBPZSA-N
• XLogP: 7.88
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?

The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (CID 11204180) is [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.

What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?

The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is CCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@H](C)C2)CC1.

What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?

The InChIKey is KDAOFEHYWQQTRZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H39Cl2N3O2S/c1-4-16-39-30-11-17-40-31(30)32(38)35-12-9-29(10-13-35)36-14-15-37(22(2)21-36)23(3)24-5-7-25(8-6-24)26-18-27(33)20-28(34)19-26/h5-8,11,17-20,22-23,29H,4,9-10,12-16,21H2,1-3H3/t22-,23+/m1/s1.

What are the key properties of [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?

[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone has a molecular weight of 600.66 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is sourced from PubChem (CID 11204180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).