N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H28ClN3O2S — CID 134059593

IUPACN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-17-5-3-6-18(15-17)22(28)25-21(9-14-30-2)23(29)27-12-10-26(11-13-27)20-8-4-7-19(24)16-20/h3-8,15-16,21H,9-14H2,1-2H3,(H,25,28)
InChIKeyGILWFJCTNSHETI-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.85
Rot. Bonds7

About N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 134059593) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID134059593
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC NameN-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-17-5-3-6-18(15-17)22(28)25-21(9-14-30-2)23(29)27-12-10-26(11-13-27)20-8-4-7-19(24)16-20/h3-8,15-16,21H,9-14H2,1-2H3,(H,25,28)
InChIKeyGILWFJCTNSHETI-UHFFFAOYSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 134059593) is N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is GILWFJCTNSHETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-17-5-3-6-18(15-17)22(28)25-21(9-14-30-2)23(29)27-12-10-26(11-13-27)20-8-4-7-19(24)16-20/h3-8,15-16,21H,9-14H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 446.02 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 134059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).