6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid

C22H23N5O4S — CID 11316958

IUPAC6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)nc1
InChIInChI=1S/C22H23N5O4S/c28-20(29)17-3-6-19(25-15-17)26-10-12-27(13-11-26)22(30)31-18-4-1-16(2-5-18)7-14-32-21-23-8-9-24-21/h1-6,8-9,15H,7,10-14H2,(H,23,24)(H,28,29)
InChIKeyABFDLUKHDHPDRK-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.16
Rot. Bonds7

About 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11316958) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID11316958
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)nc1
InChIInChI=1S/C22H23N5O4S/c28-20(29)17-3-6-19(25-15-17)26-10-12-27(13-11-26)22(30)31-18-4-1-16(2-5-18)7-14-32-21-23-8-9-24-21/h1-6,8-9,15H,7,10-14H2,(H,23,24)(H,28,29)
InChIKeyABFDLUKHDHPDRK-UHFFFAOYSA-N
XLogP3.16
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 11316958) is 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)nc1.
What is the InChIKey of 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ABFDLUKHDHPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c28-20(29)17-3-6-19(25-15-17)26-10-12-27(13-11-26)22(30)31-18-4-1-16(2-5-18)7-14-32-21-23-8-9-24-21/h1-6,8-9,15H,7,10-14H2,(H,23,24)(H,28,29).
What are the key properties of 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).