N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide

C16H22ClN3O2S — CID 3388136

IUPACN-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-12(21)18-15(11-23-14-5-3-13(17)4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,15H,7-11H2,1-2H3,(H,18,21)
InChIKeyJGCKJZQYGYTNKG-UHFFFAOYSA-N
MW355.89 g/mol
LogP1.71
Rot. Bonds5

About N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide

N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide (PubChem CID 3388136) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
PubChem CID3388136
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC NameN-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-12(21)18-15(11-23-14-5-3-13(17)4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,15H,7-11H2,1-2H3,(H,18,21)
InChIKeyJGCKJZQYGYTNKG-UHFFFAOYSA-N
XLogP1.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 5167966
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 4213260
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
2-acetamido-3-(4-chlorophenyl)sulfanyl-N-cyclopentylpropanamide
CID 5187487
N-[1-morpholin-4-yl-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4240193
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 4999061
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide (CID 3388136) is N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide is CC(=O)NC(CSc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The InChIKey is JGCKJZQYGYTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-12(21)18-15(11-23-14-5-3-13(17)4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,15H,7-11H2,1-2H3,(H,18,21).
What are the key properties of N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide has a molecular weight of 355.89 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 3388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).