butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H35N3O4S — CID 54782463

IUPACbutan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H35N3O4S/c1-6-16(4)31-21(28)14-20-23(30)25-11-12-27(20)24(32)26-22(29)17(5)19-9-7-18(8-10-19)13-15(2)3/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,25,30)(H,26,29,32)
InChIKeyWHIVCFHCHVUTSX-UHFFFAOYSA-N
MW461.63 g/mol
LogP2.92
Rot. Bonds8

About butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54782463) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54782463
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Namebutan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H35N3O4S/c1-6-16(4)31-21(28)14-20-23(30)25-11-12-27(20)24(32)26-22(29)17(5)19-9-7-18(8-10-19)13-15(2)3/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,25,30)(H,26,29,32)
InChIKeyWHIVCFHCHVUTSX-UHFFFAOYSA-N
XLogP2.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.92
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

butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097118
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
CID 54792713
butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 54782463) is butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WHIVCFHCHVUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-6-16(4)31-21(28)14-20-23(30)25-11-12-27(20)24(32)26-22(29)17(5)19-9-7-18(8-10-19)13-15(2)3/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,25,30)(H,26,29,32).
What are the key properties of butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 461.63 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54782463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).