4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide

C22H27N3O2S — CID 19188430

IUPAC4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O2S/c26-21(10-7-17-27-20-8-3-1-4-9-20)24-22(28)23-18-11-13-19(14-12-18)25-15-5-2-6-16-25/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H2,23,24,26,28)
InChIKeyOKFGQNTZDHNPQT-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.35
Rot. Bonds7

About 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide

4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide (PubChem CID 19188430) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
PubChem CID19188430
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O2S/c26-21(10-7-17-27-20-8-3-1-4-9-20)24-22(28)23-18-11-13-19(14-12-18)25-15-5-2-6-16-25/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H2,23,24,26,28)
InChIKeyOKFGQNTZDHNPQT-UHFFFAOYSA-N
XLogP4.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-3-phenoxypropanamide
CID 110601077
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-4-phenoxybutanamide
CID 110288064
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide (CID 19188430) is 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide is O=C(CCCOc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The InChIKey is OKFGQNTZDHNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-21(10-7-17-27-20-8-3-1-4-9-20)24-22(28)23-18-11-13-19(14-12-18)25-15-5-2-6-16-25/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H2,23,24,26,28).
What are the key properties of 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide?
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide has a molecular weight of 397.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 19188430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).