2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

C22H26Cl2N4O2S — CID 55369459

IUPAC2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H26Cl2N4O2S/c1-31-13-6-20(26-21(29)18-3-2-17(23)14-19(18)24)22(30)28-11-9-27(10-12-28)15-16-4-7-25-8-5-16/h2-5,7-8,14,20H,6,9-13,15H2,1H3,(H,26,29)
InChIKeyPYPUSYOOPUDKHX-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.58
Rot. Bonds8

About 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 55369459) has the molecular formula C22H26Cl2N4O2S and a molecular weight of 481.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
PubChem CID55369459
Molecular FormulaC22H26Cl2N4O2S
Molecular Weight481.45 g/mol
Exact Mass480.12
IUPAC Name2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H26Cl2N4O2S/c1-31-13-6-20(26-21(29)18-3-2-17(23)14-19(18)24)22(30)28-11-9-27(10-12-28)15-16-4-7-25-8-5-16/h2-5,7-8,14,20H,6,9-13,15H2,1H3,(H,26,29)
InChIKeyPYPUSYOOPUDKHX-UHFFFAOYSA-N
XLogP3.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55344967
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855608
N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 26057214
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226245
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (CID 55369459) is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is PYPUSYOOPUDKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2S/c1-31-13-6-20(26-21(29)18-3-2-17(23)14-19(18)24)22(30)28-11-9-27(10-12-28)15-16-4-7-25-8-5-16/h2-5,7-8,14,20H,6,9-13,15H2,1H3,(H,26,29).
What are the key properties of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 481.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 55369459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).