N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide

C16H22FNO3S — CID 91770108

IUPACN-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide
SMILESCOc1ccc(C(NC(=O)CCSC)C2CC(O)C2)cc1F
InChIInChI=1S/C16H22FNO3S/c1-21-14-4-3-10(9-13(14)17)16(11-7-12(19)8-11)18-15(20)5-6-22-2/h3-4,9,11-12,16,19H,5-8H2,1-2H3,(H,18,20)
InChIKeyAPRFJDUMUHCGTK-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.52
Rot. Bonds7

About N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide

N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide (PubChem CID 91770108) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide
PubChem CID91770108
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide
SMILESCOc1ccc(C(NC(=O)CCSC)C2CC(O)C2)cc1F
InChIInChI=1S/C16H22FNO3S/c1-21-14-4-3-10(9-13(14)17)16(11-7-12(19)8-11)18-15(20)5-6-22-2/h3-4,9,11-12,16,19H,5-8H2,1-2H3,(H,18,20)
InChIKeyAPRFJDUMUHCGTK-UHFFFAOYSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]propanamide
CID 91782922
2-(3,5-dimethylpyrazolidin-4-yl)-N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]acetamide
CID 133264938
N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 91762362
2-(1H-benzimidazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]acetamide
CID 91786570
N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
CID 91769864
N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
CID 91782344
N-[2,3-dihydro-1-benzofuran-5-yl-(3-hydroxycyclobutyl)methyl]-2-methylsulfanylacetamide
CID 91768807
3-fluoro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 91775812
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
2,3-difluoro-N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-6-methoxybenzamide
CID 91768425
3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylcyclopropyl)-phenylmethyl]propanamide
CID 86956297
2-(2-fluorophenyl)-N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]acetamide
CID 91790696

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide (CID 91770108) is N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide is COc1ccc(C(NC(=O)CCSC)C2CC(O)C2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide?
The InChIKey is APRFJDUMUHCGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-21-14-4-3-10(9-13(14)17)16(11-7-12(19)8-11)18-15(20)5-6-22-2/h3-4,9,11-12,16,19H,5-8H2,1-2H3,(H,18,20).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide?
N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide has a molecular weight of 327.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 91770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).