N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide

C29H35N3O2S — CID 11720107

IUPACN-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C)c(C2CCN(Cc3ccc(Sc4ccc(OC)cc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O2S/c1-21-4-7-24(31-29(33)19-30-2)18-28(21)23-14-16-32(17-15-23)20-22-5-10-26(11-6-22)35-27-12-8-25(34-3)9-13-27/h4-13,18,23,30H,14-17,19-20H2,1-3H3,(H,31,33)
InChIKeyBARXGIKABJRQQD-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.69
Rot. Bonds9

About N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide

N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide (PubChem CID 11720107) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
PubChem CID11720107
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC NameN-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C)c(C2CCN(Cc3ccc(Sc4ccc(OC)cc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O2S/c1-21-4-7-24(31-29(33)19-30-2)18-28(21)23-14-16-32(17-15-23)20-22-5-10-26(11-6-22)35-27-12-8-25(34-3)9-13-27/h4-13,18,23,30H,14-17,19-20H2,1-3H3,(H,31,33)
InChIKeyBARXGIKABJRQQD-UHFFFAOYSA-N
XLogP5.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide 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

(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
2-(methylamino)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 120703837
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284727
3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline
CID 143552379
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide?
The IUPAC name of N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide (CID 11720107) is N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1ccc(C)c(C2CCN(Cc3ccc(Sc4ccc(OC)cc4)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide?
The InChIKey is BARXGIKABJRQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-21-4-7-24(31-29(33)19-30-2)18-28(21)23-14-16-32(17-15-23)20-22-5-10-26(11-6-22)35-27-12-8-25(34-3)9-13-27/h4-13,18,23,30H,14-17,19-20H2,1-3H3,(H,31,33).
What are the key properties of N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide?
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide has a molecular weight of 489.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 11720107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).