4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C20H28ClN3O4S — CID 55942603

IUPAC4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28ClN3O4S/c1-14(2)18(22-19(25)15-3-5-16(21)6-4-15)20(26)24-10-8-23(9-11-24)17-7-12-29(27,28)13-17/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,25)/t17?,18-/m0/s1
InChIKeyAVPCXOKVSHQYSR-ZVAWYAOSSA-N
MW441.98 g/mol
LogP1.43
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55942603) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55942603
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28ClN3O4S/c1-14(2)18(22-19(25)15-3-5-16(21)6-4-15)20(26)24-10-8-23(9-11-24)17-7-12-29(27,28)13-17/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,25)/t17?,18-/m0/s1
InChIKeyAVPCXOKVSHQYSR-ZVAWYAOSSA-N
XLogP1.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55942738
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[1-(4-cyclopentylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55584110
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119596484

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55942603) is 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AVPCXOKVSHQYSR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H28ClN3O4S/c1-14(2)18(22-19(25)15-3-5-16(21)6-4-15)20(26)24-10-8-23(9-11-24)17-7-12-29(27,28)13-17/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,25)/t17?,18-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 441.98 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55942603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).