2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C22H31N3O6S — CID 4959386

IUPAC2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1
InChIInChI=1S/C22H31N3O6S/c1-3-4-5-12-30-17-8-6-16(7-9-17)20(27)24-22(32)25-11-10-23-21(28)18(25)15-19(26)31-14-13-29-2/h6-9,18H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,27,32)
InChIKeyNVUCKNURFZWPLT-UHFFFAOYSA-N
MW465.57 g/mol
LogP1.65
Rot. Bonds11

About 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 4959386) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID4959386
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1
InChIInChI=1S/C22H31N3O6S/c1-3-4-5-12-30-17-8-6-16(7-9-17)20(27)24-22(32)25-11-10-23-21(28)18(25)15-19(26)31-14-13-29-2/h6-9,18H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,27,32)
InChIKeyNVUCKNURFZWPLT-UHFFFAOYSA-N
XLogP1.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.65
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-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
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
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 4959386) is 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is NVUCKNURFZWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-3-4-5-12-30-17-8-6-16(7-9-17)20(27)24-22(32)25-11-10-23-21(28)18(25)15-19(26)31-14-13-29-2/h6-9,18H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,27,32).
What are the key properties of 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 465.57 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 4959386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).