methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate

C26H37N3O6S — CID 17178625

IUPACmethyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H37N3O6S/c1-3-4-5-6-7-8-9-10-17-35-22(30)18-21-24(32)27-15-16-29(21)26(36)28-23(31)19-11-13-20(14-12-19)25(33)34-2/h11-14,21H,3-10,15-18H2,1-2H3,(H,27,32)(H,28,31,36)
InChIKeyIPBYRFOGAFTCDB-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.36
Rot. Bonds13

About methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate

methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate (PubChem CID 17178625) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
PubChem CID17178625
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Namemethyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H37N3O6S/c1-3-4-5-6-7-8-9-10-17-35-22(30)18-21-24(32)27-15-16-29(21)26(36)28-23(31)19-11-13-20(14-12-19)25(33)34-2/h11-14,21H,3-10,15-18H2,1-2H3,(H,27,32)(H,28,31,36)
InChIKeyIPBYRFOGAFTCDB-UHFFFAOYSA-N
XLogP3.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.36
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'}

Analyze methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate with MolForge

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Related Compounds

decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
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-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
pentyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073578
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate (CID 17178625) is methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate?
The InChIKey is IPBYRFOGAFTCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-3-4-5-6-7-8-9-10-17-35-22(30)18-21-24(32)27-15-16-29(21)26(36)28-23(31)19-11-13-20(14-12-19)25(33)34-2/h11-14,21H,3-10,15-18H2,1-2H3,(H,27,32)(H,28,31,36).
What are the key properties of methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate?
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate has a molecular weight of 519.66 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate is sourced from PubChem (CID 17178625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).