N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H24ClF2N3O2S — CID 55359549

IUPACN-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C21H24ClF2N3O2S/c1-13(2)19(25-20(28)18-15(23)4-3-5-16(18)24)21(29)27-10-8-26(9-11-27)12-14-6-7-17(22)30-14/h3-7,13,19H,8-12H2,1-2H3,(H,25,28)
InChIKeySOMFZUFLUSDQPO-UHFFFAOYSA-N
MW455.96 g/mol
LogP3.78
Rot. Bonds6

About N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55359549) has the molecular formula C21H24ClF2N3O2S and a molecular weight of 455.96 g/mol. Its IUPAC name is N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55359549
Molecular FormulaC21H24ClF2N3O2S
Molecular Weight455.96 g/mol
Exact Mass455.12
IUPAC NameN-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C21H24ClF2N3O2S/c1-13(2)19(25-20(28)18-15(23)4-3-5-16(18)24)21(29)27-10-8-26(9-11-27)12-14-6-7-17(22)30-14/h3-7,13,19H,8-12H2,1-2H3,(H,25,28)
InChIKeySOMFZUFLUSDQPO-UHFFFAOYSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55718900
N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55564325
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
CID 112790654
2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100137
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55359549) is N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is SOMFZUFLUSDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O2S/c1-13(2)19(25-20(28)18-15(23)4-3-5-16(18)24)21(29)27-10-8-26(9-11-27)12-14-6-7-17(22)30-14/h3-7,13,19H,8-12H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 455.96 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55359549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).