4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid

C13H17N3O3S — CID 57231998

IUPAC4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CCSc2ccncc2)CC1
InChIInChI=1S/C13H17N3O3S/c17-12(3-10-20-11-1-4-14-5-2-11)15-6-8-16(9-7-15)13(18)19/h1-2,4-5H,3,6-10H2,(H,18,19)
InChIKeyJXTSJFIRBMPNQB-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.39
Rot. Bonds4

About 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid

4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid (PubChem CID 57231998) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
PubChem CID57231998
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CCSc2ccncc2)CC1
InChIInChI=1S/C13H17N3O3S/c17-12(3-10-20-11-1-4-14-5-2-11)15-6-8-16(9-7-15)13(18)19/h1-2,4-5H,3,6-10H2,(H,18,19)
InChIKeyJXTSJFIRBMPNQB-UHFFFAOYSA-N
XLogP1.39
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617160
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 121060504
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 63657197
1-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41233208
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 71786987

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid (CID 57231998) is 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)CCSc2ccncc2)CC1.
What is the InChIKey of 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid?
The InChIKey is JXTSJFIRBMPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-12(3-10-20-11-1-4-14-5-2-11)15-6-8-16(9-7-15)13(18)19/h1-2,4-5H,3,6-10H2,(H,18,19).
What are the key properties of 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid?
4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 57231998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).