N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide

C23H29N3O2S — CID 43076689

IUPACN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-28-21-11-9-19(10-12-21)25-23(29)26-16-14-20(15-17-26)24-22(27)13-8-18-6-4-3-5-7-18/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)(H,25,29)
InChIKeyGMINWMCPKKZAOU-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.00
Rot. Bonds7

About N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide

N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide (PubChem CID 43076689) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
PubChem CID43076689
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-28-21-11-9-19(10-12-21)25-23(29)26-16-14-20(15-17-26)24-22(27)13-8-18-6-4-3-5-7-18/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)(H,25,29)
InChIKeyGMINWMCPKKZAOU-UHFFFAOYSA-N
XLogP4.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076661
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 24792304
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(4-propylphenoxy)acetamide
CID 108553098
3-(4-chlorophenyl)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108556618
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 18149186
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-phenylacetamide
CID 108551305
N-[1-[2-(4-iodophenoxy)acetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692445
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
2-[4-[[2-[4-(3-oxobutyl)phenoxy]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 55524217
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide (CID 43076689) is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide is CCOc1ccc(NC(=S)N2CCC(NC(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is GMINWMCPKKZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-2-28-21-11-9-19(10-12-21)25-23(29)26-16-14-20(15-17-26)24-22(27)13-8-18-6-4-3-5-7-18/h3-7,9-12,20H,2,8,13-17H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 411.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 43076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).