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

C33H41Cl2N3O2S — CID 11433502

IUPAC(3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C33H41Cl2N3O2S/c1-4-5-17-40-31-12-18-41-32(31)33(39)36-13-10-30(11-14-36)37-15-16-38(23(2)22-37)24(3)25-6-8-26(9-7-25)27-19-28(34)21-29(35)20-27/h6-9,12,18-21,23-24,30H,4-5,10-11,13-17,22H2,1-3H3/t23-,24+/m1/s1
InChIKeyBKDGOSDTGPSVCJ-RPWUZVMVSA-N
MW614.68 g/mol
LogP8.27
Rot. Bonds9

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

(3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11433502) has the molecular formula C33H41Cl2N3O2S and a molecular weight of 614.68 g/mol. Its IUPAC name is (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID11433502
Molecular FormulaC33H41Cl2N3O2S
Molecular Weight614.68 g/mol
Exact Mass613.23
IUPAC Name(3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C33H41Cl2N3O2S/c1-4-5-17-40-31-12-18-41-32(31)33(39)36-13-10-30(11-14-36)37-15-16-38(23(2)22-37)24(3)25-6-8-26(9-7-25)27-19-28(34)21-29(35)20-27/h6-9,12,18-21,23-24,30H,4-5,10-11,13-17,22H2,1-3H3/t23-,24+/m1/s1
InChIKeyBKDGOSDTGPSVCJ-RPWUZVMVSA-N
XLogP8.27
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 11433502) is (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is CCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is BKDGOSDTGPSVCJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H41Cl2N3O2S/c1-4-5-17-40-31-12-18-41-32(31)33(39)36-13-10-30(11-14-36)37-15-16-38(23(2)22-37)24(3)25-6-8-26(9-7-25)27-19-28(34)21-29(35)20-27/h6-9,12,18-21,23-24,30H,4-5,10-11,13-17,22H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 614.68 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxythiophen-2-yl)-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11433502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).