3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H26ClN3O4S — CID 17080007

IUPAC3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-13(2)7-10-28-18(26)12-16-19(27)22-8-9-24(16)20(29)23-17(25)11-14-3-5-15(21)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,27)(H,23,25,29)
InChIKeyJMCAEPXLJXPLOK-UHFFFAOYSA-N
MW439.97 g/mol
LogP2.06
Rot. Bonds7

About 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17080007) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17080007
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-13(2)7-10-28-18(26)12-16-19(27)22-8-9-24(16)20(29)23-17(25)11-14-3-5-15(21)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,27)(H,23,25,29)
InChIKeyJMCAEPXLJXPLOK-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4933397
3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079987
3-methylbutyl 2-[1-(2,2-dimethylpropanoyl)-3-oxopiperazin-2-yl]acetate
CID 17079755

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17080007) is 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JMCAEPXLJXPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-13(2)7-10-28-18(26)12-16-19(27)22-8-9-24(16)20(29)23-17(25)11-14-3-5-15(21)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,27)(H,23,25,29).
What are the key properties of 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 439.97 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17080007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).