2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C19H28ClN3O3S — CID 25355362

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-3-23(17-6-11-27(25,26)14-17)19(24)13-21-7-9-22(10-8-21)18-12-16(20)5-4-15(18)2/h4-5,12,17H,3,6-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyMHONSYSHUAOKFC-KRWDZBQOSA-N
MW413.97 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 25355362) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID25355362
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-3-23(17-6-11-27(25,26)14-17)19(24)13-21-7-9-22(10-8-21)18-12-16(20)5-4-15(18)2/h4-5,12,17H,3,6-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyMHONSYSHUAOKFC-KRWDZBQOSA-N
XLogP1.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25329385
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78894567
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003507

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 25355362) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is MHONSYSHUAOKFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-3-23(17-6-11-27(25,26)14-17)19(24)13-21-7-9-22(10-8-21)18-12-16(20)5-4-15(18)2/h4-5,12,17H,3,6-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 413.97 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 25355362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).