decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C28H43N3O5S — CID 17140694

IUPACdecyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C28H43N3O5S/c1-4-5-6-7-8-9-10-11-17-35-25(32)19-24-27(34)29-15-16-31(24)28(37)30-26(33)22-13-12-14-23(18-22)36-20-21(2)3/h12-14,18,21,24H,4-11,15-17,19-20H2,1-3H3,(H,29,34)(H,30,33,37)
InChIKeyWWULHLNRLKXCLA-UHFFFAOYSA-N
MW533.74 g/mol
LogP4.61
Rot. Bonds15

About decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17140694) has the molecular formula C28H43N3O5S and a molecular weight of 533.74 g/mol. Its IUPAC name is decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17140694
Molecular FormulaC28H43N3O5S
Molecular Weight533.74 g/mol
Exact Mass533.29
IUPAC Namedecyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C28H43N3O5S/c1-4-5-6-7-8-9-10-11-17-35-25(32)19-24-27(34)29-15-16-31(24)28(37)30-26(33)22-13-12-14-23(18-22)36-20-21(2)3/h12-14,18,21,24H,4-11,15-17,19-20H2,1-3H3,(H,29,34)(H,30,33,37)
InChIKeyWWULHLNRLKXCLA-UHFFFAOYSA-N
XLogP4.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142769
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
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
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142764
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17140694) is decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WWULHLNRLKXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O5S/c1-4-5-6-7-8-9-10-11-17-35-25(32)19-24-27(34)29-15-16-31(24)28(37)30-26(33)22-13-12-14-23(18-22)36-20-21(2)3/h12-14,18,21,24H,4-11,15-17,19-20H2,1-3H3,(H,29,34)(H,30,33,37).
What are the key properties of decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 533.74 g/mol, XLogP of 4.61, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17140694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).