N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

C26H34N2O3S2 — CID 74786870

IUPACN-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C=Cc3cccs3)CC2)N(C)C(=O)CCSC)c1
InChIInChI=1S/C26H34N2O3S2/c1-27(25(29)13-17-32-3)24(19-20-6-4-7-22(18-20)31-2)21-11-14-28(15-12-21)26(30)10-9-23-8-5-16-33-23/h4-10,16,18,21,24H,11-15,17,19H2,1-3H3
InChIKeyAIIHQCSAVHALBJ-UHFFFAOYSA-N
MW486.70 g/mol
LogP4.83
Rot. Bonds10

About N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 74786870) has the molecular formula C26H34N2O3S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID74786870
Molecular FormulaC26H34N2O3S2
Molecular Weight486.70 g/mol
Exact Mass486.20
IUPAC NameN-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C=Cc3cccs3)CC2)N(C)C(=O)CCSC)c1
InChIInChI=1S/C26H34N2O3S2/c1-27(25(29)13-17-32-3)24(19-20-6-4-7-22(18-20)31-2)21-11-14-28(15-12-21)26(30)10-9-23-8-5-16-33-23/h4-10,16,18,21,24H,11-15,17,19H2,1-3H3
InChIKeyAIIHQCSAVHALBJ-UHFFFAOYSA-N
XLogP4.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42273691
N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 45216421
N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42343254
N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45186800
1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 42277013
1-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45196977
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42441873
N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 42464516
N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45193521
N-[(1R)-2-(3-methoxyphenyl)-1-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26403696
N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
CID 45169108

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 74786870) is N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is COc1cccc(CC(C2CCN(C(=O)C=Cc3cccs3)CC2)N(C)C(=O)CCSC)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is AIIHQCSAVHALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S2/c1-27(25(29)13-17-32-3)24(19-20-6-4-7-22(18-20)31-2)21-11-14-28(15-12-21)26(30)10-9-23-8-5-16-33-23/h4-10,16,18,21,24H,11-15,17,19H2,1-3H3.
What are the key properties of N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 486.70 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 74786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).