2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H35N3O6S — CID 4959398

IUPAC2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1
InChIInChI=1S/C24H35N3O6S/c1-3-4-5-6-7-14-32-19-10-8-18(9-11-19)22(29)26-24(34)27-13-12-25-23(30)20(27)17-21(28)33-16-15-31-2/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30)(H,26,29,34)
InChIKeyVWCSLHMEHHLYFD-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.43
Rot. Bonds13

About 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959398) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959398
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC Name2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1
InChIInChI=1S/C24H35N3O6S/c1-3-4-5-6-7-14-32-19-10-8-18(9-11-19)22(29)26-24(34)27-13-12-25-23(30)20(27)17-21(28)33-16-15-31-2/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30)(H,26,29,34)
InChIKeyVWCSLHMEHHLYFD-UHFFFAOYSA-N
XLogP2.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959398) is 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is VWCSLHMEHHLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-3-4-5-6-7-14-32-19-10-8-18(9-11-19)22(29)26-24(34)27-13-12-25-23(30)20(27)17-21(28)33-16-15-31-2/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30)(H,26,29,34).
What are the key properties of 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 493.63 g/mol, XLogP of 2.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).