[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

C36H49N3O2S — CID 142987460

IUPAC[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C36H49N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3/t27-,28+/m1/s1
InChIKeySOTGSLBDSCYBHV-IZLXSDGUSA-N
MW587.87 g/mol
LogP7.84
Rot. Bonds9

About [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (PubChem CID 142987460) has the molecular formula C36H49N3O2S and a molecular weight of 587.87 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
PubChem CID142987460
Molecular FormulaC36H49N3O2S
Molecular Weight587.87 g/mol
Exact Mass587.35
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C36H49N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3/t27-,28+/m1/s1
InChIKeySOTGSLBDSCYBHV-IZLXSDGUSA-N
XLogP7.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (CID 142987460) is [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is CCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The InChIKey is SOTGSLBDSCYBHV-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H49N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3/t27-,28+/m1/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone has a molecular weight of 587.87 g/mol, XLogP of 7.84, 9 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-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is sourced from PubChem (CID 142987460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).