[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone

C24H23N3O2S — CID 172556169

IUPAC[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone
SMILESCn1cc(-c2ccc3scc(C(=O)N4CCC(Oc5ccccc5)CC4)c3c2)cn1
InChIInChI=1S/C24H23N3O2S/c1-26-15-18(14-25-26)17-7-8-23-21(13-17)22(16-30-23)24(28)27-11-9-20(10-12-27)29-19-5-3-2-4-6-19/h2-8,13-16,20H,9-12H2,1H3
InChIKeyMCTLTWJIYISYRL-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.99
Rot. Bonds4

About [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone

[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone (PubChem CID 172556169) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone
PubChem CID172556169
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone
SMILESCn1cc(-c2ccc3scc(C(=O)N4CCC(Oc5ccccc5)CC4)c3c2)cn1
InChIInChI=1S/C24H23N3O2S/c1-26-15-18(14-25-26)17-7-8-23-21(13-17)22(16-30-23)24(28)27-11-9-20(10-12-27)29-19-5-3-2-4-6-19/h2-8,13-16,20H,9-12H2,1H3
InChIKeyMCTLTWJIYISYRL-UHFFFAOYSA-N
XLogP4.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone?
The IUPAC name of [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone (CID 172556169) is [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone?
The canonical SMILES for [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone is Cn1cc(-c2ccc3scc(C(=O)N4CCC(Oc5ccccc5)CC4)c3c2)cn1.
What is the InChIKey of [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone?
The InChIKey is MCTLTWJIYISYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-26-15-18(14-25-26)17-7-8-23-21(13-17)22(16-30-23)24(28)27-11-9-20(10-12-27)29-19-5-3-2-4-6-19/h2-8,13-16,20H,9-12H2,1H3.
What are the key properties of [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone?
[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone has a molecular weight of 417.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone is sourced from PubChem (CID 172556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).