N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

C23H27Cl2N3O2S — CID 17176588

IUPACN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27Cl2N3O2S/c24-18-8-9-21(20(25)15-18)30-14-4-7-22(29)27-23(31)26-19-10-12-28(13-11-19)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,26,27,29,31)
InChIKeyNSHOWKLWKCEBPE-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.81
Rot. Bonds8

About N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 17176588) has the molecular formula C23H27Cl2N3O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID17176588
Molecular FormulaC23H27Cl2N3O2S
Molecular Weight480.46 g/mol
Exact Mass479.12
IUPAC NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27Cl2N3O2S/c24-18-8-9-21(20(25)15-18)30-14-4-7-22(29)27-23(31)26-19-10-12-28(13-11-19)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,26,27,29,31)
InChIKeyNSHOWKLWKCEBPE-UHFFFAOYSA-N
XLogP4.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 17250306
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200
benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561231
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
2-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 24598910
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (CID 17176588) is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is NSHOWKLWKCEBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2S/c24-18-8-9-21(20(25)15-18)30-14-4-7-22(29)27-23(31)26-19-10-12-28(13-11-19)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,26,27,29,31).
What are the key properties of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 480.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 17176588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).