(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C18H26ClN3O3S — CID 9442785

IUPAC(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyURHHZLNGJVCCNJ-PBHICJAKSA-N
MW399.94 g/mol
LogP1.50
Rot. Bonds4

About (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 9442785) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID9442785
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyURHHZLNGJVCCNJ-PBHICJAKSA-N
XLogP1.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442782
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9442631
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430489
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 30624291
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
N-cyclohexyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 78786309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 9442785) is (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is URHHZLNGJVCCNJ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 399.94 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 9442785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).