N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide

C22H27N3O2S — CID 9238854

IUPACN-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)16-7-9-18(10-8-16)23-22(28)25-13-11-17(12-14-25)21(27)24-19-5-3-4-6-20(19)26/h3-10,15,17,26H,11-14H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyAPFOBYZEACEOMM-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.56
Rot. Bonds4

About N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide

N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide (PubChem CID 9238854) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide
PubChem CID9238854
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)16-7-9-18(10-8-16)23-22(28)25-13-11-17(12-14-25)21(27)24-19-5-3-4-6-20(19)26/h3-10,15,17,26H,11-14H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyAPFOBYZEACEOMM-UHFFFAOYSA-N
XLogP4.56
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9239016
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290
1-N-propan-2-yl-4-N-(4-propan-2-ylphenyl)piperidine-1,4-dicarboxamide
CID 46428935
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
1-(2-cyclopropylacetyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 51000910
1-(4-methylbenzoyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 113006809
N-(2-hydroxyphenyl)-1-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25489479
N-(2-hydroxyphenyl)-1-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25489471

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide (CID 9238854) is N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide is CC(C)c1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1.
What is the InChIKey of N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide?
The InChIKey is APFOBYZEACEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(2)16-7-9-18(10-8-16)23-22(28)25-13-11-17(12-14-25)21(27)24-19-5-3-4-6-20(19)26/h3-10,15,17,26H,11-14H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide?
N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 9238854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).