N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

C21H28N2O4S — CID 55980499

IUPACN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESCOCCOc1ccc(C(C)NC(=O)CCSCc2ccccn2)cc1OC
InChIInChI=1S/C21H28N2O4S/c1-16(17-7-8-19(20(14-17)26-3)27-12-11-25-2)23-21(24)9-13-28-15-18-6-4-5-10-22-18/h4-8,10,14,16H,9,11-13,15H2,1-3H3,(H,23,24)
InChIKeyPUZXNSRLFVHGRP-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.62
Rot. Bonds12

About N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (PubChem CID 55980499) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
PubChem CID55980499
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESCOCCOc1ccc(C(C)NC(=O)CCSCc2ccccn2)cc1OC
InChIInChI=1S/C21H28N2O4S/c1-16(17-7-8-19(20(14-17)26-3)27-12-11-25-2)23-21(24)9-13-28-15-18-6-4-5-10-22-18/h4-8,10,14,16H,9,11-13,15H2,1-3H3,(H,23,24)
InChIKeyPUZXNSRLFVHGRP-UHFFFAOYSA-N
XLogP3.62
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 94817882
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
3-(2-hydroxyphenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide
CID 55797839
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-2-ylacetamide
CID 56704438
2-chloro-N-[2-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylamino]-2-oxoethyl]benzamide
CID 55869434
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 55748572
N-(2-butoxy-5-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 47516128
3-(2-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 108789414
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 9437337

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (CID 55980499) is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is COCCOc1ccc(C(C)NC(=O)CCSCc2ccccn2)cc1OC.
What is the InChIKey of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The InChIKey is PUZXNSRLFVHGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-16(17-7-8-19(20(14-17)26-3)27-12-11-25-2)23-21(24)9-13-28-15-18-6-4-5-10-22-18/h4-8,10,14,16H,9,11-13,15H2,1-3H3,(H,23,24).
What are the key properties of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 55980499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).