4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile

C25H31FN4OS — CID 22393704

IUPAC4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2F)CC1)c1ccsc1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,22-6-15-32-18-22)7-3-8-29-9-11-30(12-10-29)13-14-31-24-5-4-21(17-27)16-23(24)26/h4-6,15-16,18,20H,3,7-14H2,1-2H3
InChIKeyAPKMPFDKXOIACX-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.65
Rot. Bonds10

About 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile

4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile (PubChem CID 22393704) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile
PubChem CID22393704
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2F)CC1)c1ccsc1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,22-6-15-32-18-22)7-3-8-29-9-11-30(12-10-29)13-14-31-24-5-4-21(17-27)16-23(24)26/h4-6,15-16,18,20H,3,7-14H2,1-2H3
InChIKeyAPKMPFDKXOIACX-UHFFFAOYSA-N
XLogP4.65
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile (CID 22393704) is 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2F)CC1)c1ccsc1.
What is the InChIKey of 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile?
The InChIKey is APKMPFDKXOIACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS/c1-20(2)25(19-28,22-6-15-32-18-22)7-3-8-29-9-11-30(12-10-29)13-14-31-24-5-4-21(17-27)16-23(24)26/h4-6,15-16,18,20H,3,7-14H2,1-2H3.
What are the key properties of 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile?
4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile has a molecular weight of 454.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhexyl)piperazin-1-yl]ethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 22393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).