4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide

C25H33ClFN3O4S — CID 14372585

IUPAC4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
SMILESCOC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OCCSC
InChIInChI=1S/C25H33ClFN3O4S/c1-32-24-16-30(9-3-11-33-18-6-4-17(27)5-7-18)10-8-22(24)29-25(31)19-14-20(26)21(28)15-23(19)34-12-13-35-2/h4-7,14-15,22,24H,3,8-13,16,28H2,1-2H3,(H,29,31)
InChIKeyGHKXJBMJAZRRDL-UHFFFAOYSA-N
MW526.07 g/mol
LogP4.09
Rot. Bonds12

About 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide

4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide (PubChem CID 14372585) has the molecular formula C25H33ClFN3O4S and a molecular weight of 526.07 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
PubChem CID14372585
Molecular FormulaC25H33ClFN3O4S
Molecular Weight526.07 g/mol
Exact Mass525.19
IUPAC Name4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
SMILESCOC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OCCSC
InChIInChI=1S/C25H33ClFN3O4S/c1-32-24-16-30(9-3-11-33-18-6-4-17(27)5-7-18)10-8-22(24)29-25(31)19-14-20(26)21(28)15-23(19)34-12-13-35-2/h4-7,14-15,22,24H,3,8-13,16,28H2,1-2H3,(H,29,31)
InChIKeyGHKXJBMJAZRRDL-UHFFFAOYSA-N
XLogP4.09
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.07
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;but-2-enedioic acid
CID 69130148
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
CID 69130146
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
4-amino-5-chloro-N-[(3R,4S)-3-fluoro-1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-2-methoxybenzamide
CID 66635621
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide?
The IUPAC name of 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide (CID 14372585) is 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide?
The canonical SMILES for 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide is COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OCCSC.
What is the InChIKey of 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide?
The InChIKey is GHKXJBMJAZRRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3O4S/c1-32-24-16-30(9-3-11-33-18-6-4-17(27)5-7-18)10-8-22(24)29-25(31)19-14-20(26)21(28)15-23(19)34-12-13-35-2/h4-7,14-15,22,24H,3,8-13,16,28H2,1-2H3,(H,29,31).
What are the key properties of 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide?
4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide has a molecular weight of 526.07 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide is sourced from PubChem (CID 14372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).