ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

C24H28N2O5S — CID 17231062

IUPACethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)CC1
InChIInChI=1S/C24H28N2O5S/c1-2-29-23(28)19-12-14-26(15-13-19)24(32)25-22(27)18-8-10-21(11-9-18)31-17-16-30-20-6-4-3-5-7-20/h3-11,19H,2,12-17H2,1H3,(H,25,27,32)
InChIKeyWYLAQSGWRMDDQJ-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.43
Rot. Bonds8

About ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231062) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
PubChem CID17231062
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)CC1
InChIInChI=1S/C24H28N2O5S/c1-2-29-23(28)19-12-14-26(15-13-19)24(32)25-22(27)18-8-10-21(11-9-18)31-17-16-30-20-6-4-3-5-7-20/h3-11,19H,2,12-17H2,1H3,(H,25,27,32)
InChIKeyWYLAQSGWRMDDQJ-UHFFFAOYSA-N
XLogP3.43
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231101
ethyl 1-[2-[4-(2-phenoxyethoxy)anilino]acetyl]piperidine-4-carboxylate
CID 54822989
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (CID 17231062) is ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is WYLAQSGWRMDDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-2-29-23(28)19-12-14-26(15-13-19)24(32)25-22(27)18-8-10-21(11-9-18)31-17-16-30-20-6-4-3-5-7-20/h3-11,19H,2,12-17H2,1H3,(H,25,27,32).
What are the key properties of ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).