N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide

C22H27N3O2S — CID 24792304

IUPACN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-3-27-19-10-8-17(9-11-19)24-22(28)25-14-12-18(13-15-25)23-21(26)20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyGOJZMSVVPIOWJU-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.98
Rot. Bonds5

About N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide

N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 24792304) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID24792304
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-3-27-19-10-8-17(9-11-19)24-22(28)25-14-12-18(13-15-25)23-21(26)20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyGOJZMSVVPIOWJU-UHFFFAOYSA-N
XLogP3.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.98
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-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076689
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
2-methyl-N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218532
2-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 39512486
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-cyclopentyl-4-[(2-methylbenzoyl)amino]piperidine-1-carboxamide
CID 110822504
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554067
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
N-[1-[2-(2-ethoxyanilino)-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide
CID 3220803

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide (CID 24792304) is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide is CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is GOJZMSVVPIOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-27-19-10-8-17(9-11-19)24-22(28)25-14-12-18(13-15-25)23-21(26)20-7-5-4-6-16(20)2/h4-11,18H,3,12-15H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 3.98, 5 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]-2-methylbenzamide is sourced from PubChem (CID 24792304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).