N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

C22H28FN3O2S — CID 55940485

IUPACN-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-3-16(2)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-8-9-20(29-17)18-6-4-5-7-19(18)23/h4-9,16H,3,10-15H2,1-2H3,(H,24,28)
InChIKeyRUAXVSUFRAUNPO-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.36
Rot. Bonds7

About N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 55940485) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID55940485
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC NameN-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-3-16(2)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-8-9-20(29-17)18-6-4-5-7-19(18)23/h4-9,16H,3,10-15H2,1-2H3,(H,24,28)
InChIKeyRUAXVSUFRAUNPO-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
(2R)-2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanamide
CID 35262712
N-cyclopropyl-4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carboxamide
CID 56808058
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55573164
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-propylsulfonylpiperazine
CID 55573570
1-[1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022563
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703642
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 119854290
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
1-[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-(furan-2-ylmethyl)urea
CID 52710551
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119872748
N-cyclopropyl-3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 39229801

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 55940485) is N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NCC(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is RUAXVSUFRAUNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-3-16(2)22(28)24-14-21(27)26-12-10-25(11-13-26)15-17-8-9-20(29-17)18-6-4-5-7-19(18)23/h4-9,16H,3,10-15H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide?
N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 417.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 55940485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).