N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide

C30H36N2OS — CID 22643457

IUPACN-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide
SMILESCOc1ccc(CCC(=S)N(Cc2ccc(C)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2OS/c1-24-8-10-27(11-9-24)23-32(30(34)17-14-25-12-15-29(33-2)16-13-25)28-18-20-31(21-19-28)22-26-6-4-3-5-7-26/h3-13,15-16,28H,14,17-23H2,1-2H3
InChIKeyGWDQTMNKAISCFB-UHFFFAOYSA-N
MW472.70 g/mol
LogP6.43
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide

N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide (PubChem CID 22643457) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide
PubChem CID22643457
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide
SMILESCOc1ccc(CCC(=S)N(Cc2ccc(C)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2OS/c1-24-8-10-27(11-9-24)23-32(30(34)17-14-25-12-15-29(33-2)16-13-25)28-18-20-31(21-19-28)22-26-6-4-3-5-7-26/h3-13,15-16,28H,14,17-23H2,1-2H3
InChIKeyGWDQTMNKAISCFB-UHFFFAOYSA-N
XLogP6.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-benzyl-1-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 118109308
N-[(4-methoxyphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851926
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
N-(4-methoxyphenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 42853290
2-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)acetamide
CID 42853361
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 10141641
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9130486
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide (CID 22643457) is N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide is COc1ccc(CCC(=S)N(Cc2ccc(C)cc2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide?
The InChIKey is GWDQTMNKAISCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-24-8-10-27(11-9-24)23-32(30(34)17-14-25-12-15-29(33-2)16-13-25)28-18-20-31(21-19-28)22-26-6-4-3-5-7-26/h3-13,15-16,28H,14,17-23H2,1-2H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide?
N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide has a molecular weight of 472.70 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide is sourced from PubChem (CID 22643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).