1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

C21H23N3O4S — CID 75429541

IUPAC1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(CSCc1cccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H23N3O4S/c25-19(14-29-13-15-5-4-9-22-12-15)23-17-7-3-6-16(11-17)20(26)24-10-2-1-8-18(24)21(27)28/h3-7,9,11-12,18H,1-2,8,10,13-14H2,(H,23,25)(H,27,28)
InChIKeyJLYDHNKPUQENRN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.03
Rot. Bonds7

About 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 75429541) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID75429541
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(CSCc1cccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H23N3O4S/c25-19(14-29-13-15-5-4-9-22-12-15)23-17-7-3-6-16(11-17)20(26)24-10-2-1-8-18(24)21(27)28/h3-7,9,11-12,18H,1-2,8,10,13-14H2,(H,23,25)(H,27,28)
InChIKeyJLYDHNKPUQENRN-UHFFFAOYSA-N
XLogP3.03
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243426
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243534
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243578
1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243418
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 75429541) is 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is O=C(CSCc1cccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is JLYDHNKPUQENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-19(14-29-13-15-5-4-9-22-12-15)23-17-7-3-6-16(11-17)20(26)24-10-2-1-8-18(24)21(27)28/h3-7,9,11-12,18H,1-2,8,10,13-14H2,(H,23,25)(H,27,28).
What are the key properties of 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 75429541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).