2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H23Cl2N3O4S — CID 55344967

IUPAC2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23Cl2N3O4S/c1-31-12-6-17(24-19(27)15-5-4-14(22)13-16(15)23)20(28)25-7-9-26(10-8-25)21(29)18-3-2-11-30-18/h2-5,11,13,17H,6-10,12H2,1H3,(H,24,27)
InChIKeyOZFFTWGKJQXNOE-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.42
Rot. Bonds7

About 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55344967) has the molecular formula C21H23Cl2N3O4S and a molecular weight of 484.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55344967
Molecular FormulaC21H23Cl2N3O4S
Molecular Weight484.41 g/mol
Exact Mass483.08
IUPAC Name2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23Cl2N3O4S/c1-31-12-6-17(24-19(27)15-5-4-14(22)13-16(15)23)20(28)25-7-9-26(10-8-25)21(29)18-3-2-11-30-18/h2-5,11,13,17H,6-10,12H2,1H3,(H,24,27)
InChIKeyOZFFTWGKJQXNOE-UHFFFAOYSA-N
XLogP3.42
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25409160
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855608
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55519192
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55344967) is 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OZFFTWGKJQXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S/c1-31-12-6-17(24-19(27)15-5-4-14(22)13-16(15)23)20(28)25-7-9-26(10-8-25)21(29)18-3-2-11-30-18/h2-5,11,13,17H,6-10,12H2,1H3,(H,24,27).
What are the key properties of 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 484.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55344967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).