1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C29H32ClN3O2S — CID 74801065

IUPAC1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C29H32ClN3O2S/c30-24-3-1-4-25(21-24)32-18-16-31(17-19-32)22-23-6-8-26(9-7-23)35-27-12-14-33(15-13-27)29(34)11-10-28-5-2-20-36-28/h1-11,20-21,27H,12-19,22H2
InChIKeyYUJPUMZPNPRWND-UHFFFAOYSA-N
MW522.11 g/mol
LogP5.81
Rot. Bonds7

About 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 74801065) has the molecular formula C29H32ClN3O2S and a molecular weight of 522.11 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID74801065
Molecular FormulaC29H32ClN3O2S
Molecular Weight522.11 g/mol
Exact Mass521.19
IUPAC Name1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C29H32ClN3O2S/c30-24-3-1-4-25(21-24)32-18-16-31(17-19-32)22-23-6-8-26(9-7-23)35-27-12-14-33(15-13-27)29(34)11-10-28-5-2-20-36-28/h1-11,20-21,27H,12-19,22H2
InChIKeyYUJPUMZPNPRWND-UHFFFAOYSA-N
XLogP5.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 74801065) is 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is YUJPUMZPNPRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2S/c30-24-3-1-4-25(21-24)32-18-16-31(17-19-32)22-23-6-8-26(9-7-23)35-27-12-14-33(15-13-27)29(34)11-10-28-5-2-20-36-28/h1-11,20-21,27H,12-19,22H2.
What are the key properties of 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 522.11 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 74801065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).