[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

C26H25N3O2S — CID 1220915

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1
InChIInChI=1S/C26H25N3O2S/c1-18-11-12-25(32-18)22-17-20(19-7-3-4-8-21(19)27-22)26(30)29-15-13-28(14-16-29)23-9-5-6-10-24(23)31-2/h3-12,17H,13-16H2,1-2H3
InChIKeyPXQHHRIFPFGCRP-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.24
Rot. Bonds4

About [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (PubChem CID 1220915) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
PubChem CID1220915
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1
InChIInChI=1S/C26H25N3O2S/c1-18-11-12-25(32-18)22-17-20(19-7-3-4-8-21(19)27-22)26(30)29-15-13-28(14-16-29)23-9-5-6-10-24(23)31-2/h3-12,17H,13-16H2,1-2H3
InChIKeyPXQHHRIFPFGCRP-UHFFFAOYSA-N
XLogP5.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (CID 1220915) is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The InChIKey is PXQHHRIFPFGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-11-12-25(32-18)22-17-20(19-7-3-4-8-21(19)27-22)26(30)29-15-13-28(14-16-29)23-9-5-6-10-24(23)31-2/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 1220915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).