1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide

C23H28N2O4S — CID 126210649

IUPAC1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
SMILESCCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-2-27-21-16-18(23(30)25-12-10-17(11-13-25)22(24)26)8-9-20(21)29-15-14-28-19-6-4-3-5-7-19/h3-9,16-17H,2,10-15H2,1H3,(H2,24,26)
InChIKeyHDZRAXOWIFKAAG-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.42
Rot. Bonds9

About 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide

1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide (PubChem CID 126210649) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
PubChem CID126210649
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
SMILESCCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-2-27-21-16-18(23(30)25-12-10-17(11-13-25)22(24)26)8-9-20(21)29-15-14-28-19-6-4-3-5-7-19/h3-9,16-17H,2,10-15H2,1H3,(H2,24,26)
InChIKeyHDZRAXOWIFKAAG-UHFFFAOYSA-N
XLogP3.42
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
CID 119413073
1-[2-(2-phenoxyethoxy)benzoyl]piperidine-4-carboxamide
CID 31302453
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55844203
N,3-diethoxy-4-(2-phenoxyethoxy)benzamide
CID 30689941
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
1-(3-phenoxypropanoyl)piperidine-4-carbothioamide
CID 39400729
3-ethoxy-N-(2-methoxyethyl)-4-(2-phenoxyethoxy)benzamide
CID 35810602
1-(2-amino-6-ethoxybenzoyl)piperidine-4-carboxamide
CID 81393685

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide (CID 126210649) is 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide is CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccccc1.
What is the InChIKey of 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide?
The InChIKey is HDZRAXOWIFKAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-27-21-16-18(23(30)25-12-10-17(11-13-25)22(24)26)8-9-20(21)29-15-14-28-19-6-4-3-5-7-19/h3-9,16-17H,2,10-15H2,1H3,(H2,24,26).
What are the key properties of 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide?
1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 126210649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).