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

C25H35N3O5S — CID 4935904

IUPACcyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C25H35N3O5S/c1-2-3-7-16-32-19-12-10-18(11-13-19)23(30)27-25(34)28-15-14-26-24(31)21(28)17-22(29)33-20-8-5-4-6-9-20/h10-13,20-21H,2-9,14-17H2,1H3,(H,26,31)(H,27,30,34)
InChIKeyYXZXGKSSMHBQQA-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.34
Rot. Bonds9

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

cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 4935904) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID4935904
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Namecyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C25H35N3O5S/c1-2-3-7-16-32-19-12-10-18(11-13-19)23(30)27-25(34)28-15-14-26-24(31)21(28)17-22(29)33-20-8-5-4-6-9-20/h10-13,20-21H,2-9,14-17H2,1H3,(H,26,31)(H,27,30,34)
InChIKeyYXZXGKSSMHBQQA-UHFFFAOYSA-N
XLogP3.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.34
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'}

Analyze cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
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
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
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-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 4935904) is cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is YXZXGKSSMHBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-2-3-7-16-32-19-12-10-18(11-13-19)23(30)27-25(34)28-15-14-26-24(31)21(28)17-22(29)33-20-8-5-4-6-9-20/h10-13,20-21H,2-9,14-17H2,1H3,(H,26,31)(H,27,30,34).
What are the key properties of cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 489.64 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 4935904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).