N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide

C25H28N2O3S — CID 86933705

IUPACN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCOc1cc(C(C)NC(=O)C(C)CSc2ccccc2)ccc1OCc1ccncc1
InChIInChI=1S/C25H28N2O3S/c1-18(17-31-22-7-5-4-6-8-22)25(28)27-19(2)21-9-10-23(24(15-21)29-3)30-16-20-11-13-26-14-12-20/h4-15,18-19H,16-17H2,1-3H3,(H,27,28)
InChIKeyCEMYVXXIYVFBMO-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.27
Rot. Bonds10

About N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86933705) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86933705
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCOc1cc(C(C)NC(=O)C(C)CSc2ccccc2)ccc1OCc1ccncc1
InChIInChI=1S/C25H28N2O3S/c1-18(17-31-22-7-5-4-6-8-22)25(28)27-19(2)21-9-10-23(24(15-21)29-3)30-16-20-11-13-26-14-12-20/h4-15,18-19H,16-17H2,1-3H3,(H,27,28)
InChIKeyCEMYVXXIYVFBMO-UHFFFAOYSA-N
XLogP5.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 55933181
2-(4-fluorophenyl)sulfanyl-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55807913
2-iodo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55808073
2-(3-methoxyphenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55806619
(Z)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methylpent-2-enamide
CID 51123778
2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120798291
2-amino-3-methoxy-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]propanamide;hydrochloride
CID 120986679
1-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119852194
5-chloro-2-methoxy-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55807881
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119852198
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55807945
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55819706

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide (CID 86933705) is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide is COc1cc(C(C)NC(=O)C(C)CSc2ccccc2)ccc1OCc1ccncc1.
What is the InChIKey of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is CEMYVXXIYVFBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18(17-31-22-7-5-4-6-8-22)25(28)27-19(2)21-9-10-23(24(15-21)29-3)30-16-20-11-13-26-14-12-20/h4-15,18-19H,16-17H2,1-3H3,(H,27,28).
What are the key properties of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide?
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 436.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86933705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).