4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one

C22H30FN3OS — CID 58817755

IUPAC4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)CCCN2CCN(c3csc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C22H30FN3OS/c1-17-4-2-9-26(15-17)22(27)5-3-8-24-10-12-25(13-11-24)20-16-28-21-14-18(23)6-7-19(20)21/h6-7,14,16-17H,2-5,8-13,15H2,1H3
InChIKeyYQLWJBJDPWAWIL-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.20
Rot. Bonds5

About 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one

4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one (PubChem CID 58817755) has the molecular formula C22H30FN3OS and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
PubChem CID58817755
Molecular FormulaC22H30FN3OS
Molecular Weight403.57 g/mol
Exact Mass403.21
IUPAC Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)CCCN2CCN(c3csc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C22H30FN3OS/c1-17-4-2-9-26(15-17)22(27)5-3-8-24-10-12-25(13-11-24)20-16-28-21-14-18(23)6-7-19(20)21/h6-7,14,16-17H,2-5,8-13,15H2,1H3
InChIKeyYQLWJBJDPWAWIL-UHFFFAOYSA-N
XLogP4.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one (CID 58817755) is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one is CC1CCCN(C(=O)CCCN2CCN(c3csc4cc(F)ccc34)CC2)C1.
What is the InChIKey of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one?
The InChIKey is YQLWJBJDPWAWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3OS/c1-17-4-2-9-26(15-17)22(27)5-3-8-24-10-12-25(13-11-24)20-16-28-21-14-18(23)6-7-19(20)21/h6-7,14,16-17H,2-5,8-13,15H2,1H3.
What are the key properties of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one?
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one has a molecular weight of 403.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 58817755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).