2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid

C19H26N2O5S — CID 120551828

IUPAC2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCC(=O)N1CCC(NC(=O)c2ccccc2SC(C)C(=O)O)CC1
InChIInChI=1S/C19H26N2O5S/c1-13(19(24)25)27-16-6-4-3-5-15(16)18(23)20-14-7-10-21(11-8-14)17(22)9-12-26-2/h3-6,13-14H,7-12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyWJKJVXHLHFIDCG-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.01
Rot. Bonds8

About 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120551828) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120551828
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCC(=O)N1CCC(NC(=O)c2ccccc2SC(C)C(=O)O)CC1
InChIInChI=1S/C19H26N2O5S/c1-13(19(24)25)27-16-6-4-3-5-15(16)18(23)20-14-7-10-21(11-8-14)17(22)9-12-26-2/h3-6,13-14H,7-12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyWJKJVXHLHFIDCG-UHFFFAOYSA-N
XLogP2.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid with MolForge

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Related Compounds

methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
CID 55870843
methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 97254625
2-methoxy-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108549234
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
2-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 39512486
2-fluoro-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108549375
4-fluoro-N-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-methylbenzamide
CID 136516441
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
N-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553641
2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182608
2-chloro-N-[1-(3-methoxypropanoyl)piperidin-4-yl]propanamide
CID 108566430
2-fluoro-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
CID 108549392

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 120551828) is 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid is COCCC(=O)N1CCC(NC(=O)c2ccccc2SC(C)C(=O)O)CC1.
What is the InChIKey of 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is WJKJVXHLHFIDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-13(19(24)25)27-16-6-4-3-5-15(16)18(23)20-14-7-10-21(11-8-14)17(22)9-12-26-2/h3-6,13-14H,7-12H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 394.49 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).