[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C24H25N3O2S — CID 6736244

IUPAC[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccn4)s3)CC2)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-17-29-20-8-6-19(7-9-20)18-26-13-15-27(16-14-26)24(28)23-11-10-22(30-23)21-5-3-4-12-25-21/h2-12H,1,13-18H2
InChIKeyUNUHKBCDTFXDBU-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.33
Rot. Bonds7

About [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 6736244) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID6736244
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccn4)s3)CC2)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-17-29-20-8-6-19(7-9-20)18-26-13-15-27(16-14-26)24(28)23-11-10-22(30-23)21-5-3-4-12-25-21/h2-12H,1,13-18H2
InChIKeyUNUHKBCDTFXDBU-UHFFFAOYSA-N
XLogP4.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 6736244) is [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is C=CCOc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccn4)s3)CC2)cc1.
What is the InChIKey of [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is UNUHKBCDTFXDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-2-17-29-20-8-6-19(7-9-20)18-26-13-15-27(16-14-26)24(28)23-11-10-22(30-23)21-5-3-4-12-25-21/h2-12H,1,13-18H2.
What are the key properties of [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 419.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 6736244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).