1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one

C16H19ClN2O4S — CID 100618880

IUPAC1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4S/c17-14-3-1-12(2-4-14)9-18-6-7-19(10-15(18)20)16(21)13-5-8-24(22,23)11-13/h1-4,13H,5-11H2/t13-/m1/s1
InChIKeyRQQXSEOLGKXTKR-CYBMUJFWSA-N
MW370.86 g/mol
LogP0.95
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one

1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one (PubChem CID 100618880) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
PubChem CID100618880
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4S/c17-14-3-1-12(2-4-14)9-18-6-7-19(10-15(18)20)16(21)13-5-8-24(22,23)11-13/h1-4,13H,5-11H2/t13-/m1/s1
InChIKeyRQQXSEOLGKXTKR-CYBMUJFWSA-N
XLogP0.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(pyrrolidine-2-carbonyl)piperazin-2-one
CID 119330488
1-[(4-chlorophenyl)methyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-one
CID 45217031
4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119795936
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one
CID 118794851
[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217115
[(2R)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217116
4-(4-aminobutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119330503
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
CID 154903014
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one (CID 100618880) is 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one is O=C1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one?
The InChIKey is RQQXSEOLGKXTKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c17-14-3-1-12(2-4-14)9-18-6-7-19(10-15(18)20)16(21)13-5-8-24(22,23)11-13/h1-4,13H,5-11H2/t13-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one?
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one has a molecular weight of 370.86 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 100618880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).