butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H29N3O6S — CID 17356044

IUPACbutyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOC
InChIInChI=1S/C21H29N3O6S/c1-3-4-11-30-18(25)14-16-20(27)22-9-10-24(16)21(31)23-19(26)15-7-5-6-8-17(15)29-13-12-28-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,27)(H,23,26,31)
InChIKeyXDWYAORZYSEBKY-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.26
Rot. Bonds10

About butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17356044) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17356044
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Namebutyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOC
InChIInChI=1S/C21H29N3O6S/c1-3-4-11-30-18(25)14-16-20(27)22-9-10-24(16)21(31)23-19(26)15-7-5-6-8-17(15)29-13-12-28-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,27)(H,23,26,31)
InChIKeyXDWYAORZYSEBKY-UHFFFAOYSA-N
XLogP1.26
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.26
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

dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17356044) is butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOC.
What is the InChIKey of butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XDWYAORZYSEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-3-4-11-30-18(25)14-16-20(27)22-9-10-24(16)21(31)23-19(26)15-7-5-6-8-17(15)29-13-12-28-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,27)(H,23,26,31).
What are the key properties of butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 451.55 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17356044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).