1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine

C25H28ClFN2OS — CID 42867903

IUPAC1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
SMILESCc1ccc(F)c(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)s2)c1
InChIInChI=1S/C25H28ClFN2OS/c1-19-7-8-21(27)23(17-19)30-22(24-9-10-25(26)31-24)11-12-28-13-15-29(16-14-28)18-20-5-3-2-4-6-20/h2-10,17,22H,11-16,18H2,1H3
InChIKeyZNYAGDZTCRNLAK-UHFFFAOYSA-N
MW459.03 g/mol
LogP6.18
Rot. Bonds8

About 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine

1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine (PubChem CID 42867903) has the molecular formula C25H28ClFN2OS and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
PubChem CID42867903
Molecular FormulaC25H28ClFN2OS
Molecular Weight459.03 g/mol
Exact Mass458.16
IUPAC Name1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
SMILESCc1ccc(F)c(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)s2)c1
InChIInChI=1S/C25H28ClFN2OS/c1-19-7-8-21(27)23(17-19)30-22(24-9-10-25(26)31-24)11-12-28-13-15-29(16-14-28)18-20-5-3-2-4-6-20/h2-10,17,22H,11-16,18H2,1H3
InChIKeyZNYAGDZTCRNLAK-UHFFFAOYSA-N
XLogP6.18
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
1-benzyl-4-[3-(2-chlorophenyl)-3-(2,4-difluorophenoxy)propyl]piperazine
CID 42867725
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
CID 92998363
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
4-[3-(2-fluoro-5-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42867792
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine (CID 42867903) is 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine is Cc1ccc(F)c(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccc(Cl)s2)c1.
What is the InChIKey of 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine?
The InChIKey is ZNYAGDZTCRNLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2OS/c1-19-7-8-21(27)23(17-19)30-22(24-9-10-25(26)31-24)11-12-28-13-15-29(16-14-28)18-20-5-3-2-4-6-20/h2-10,17,22H,11-16,18H2,1H3.
What are the key properties of 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine?
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine has a molecular weight of 459.03 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine is sourced from PubChem (CID 42867903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).