N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide

C25H34N2O3S — CID 26336124

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(SC)cc3)C2)c(OC)c1
InChIInChI=1S/C25H34N2O3S/c1-29-22-10-9-21(24(15-22)30-2)16-26-25(28)13-8-19-5-4-14-27(17-19)18-20-6-11-23(31-3)12-7-20/h6-7,9-12,15,19H,4-5,8,13-14,16-18H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyCDZYXALUPXBIJU-IBGZPJMESA-N
MW442.63 g/mol
LogP4.73
Rot. Bonds10

About N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide

N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide (PubChem CID 26336124) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
PubChem CID26336124
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(SC)cc3)C2)c(OC)c1
InChIInChI=1S/C25H34N2O3S/c1-29-22-10-9-21(24(15-22)30-2)16-26-25(28)13-8-19-5-4-14-27(17-19)18-20-6-11-23(31-3)12-7-20/h6-7,9-12,15,19H,4-5,8,13-14,16-18H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyCDZYXALUPXBIJU-IBGZPJMESA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25302311
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42214664
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45211190
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26326111
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45211158
3-[(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 25280715
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 42115377
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 42154071
3-[(3R)-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 25299037
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45183538
3-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42361420

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide (CID 26336124) is N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide is COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(SC)cc3)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide?
The InChIKey is CDZYXALUPXBIJU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-29-22-10-9-21(24(15-22)30-2)16-26-25(28)13-8-19-5-4-14-27(17-19)18-20-6-11-23(31-3)12-7-20/h6-7,9-12,15,19H,4-5,8,13-14,16-18H2,1-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide?
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide has a molecular weight of 442.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 26336124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).