ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C20H21N5O3 — CID 24751574

IUPACethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C20H21N5O3/c1-2-28-19(26)16-12-15(13-21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-17-6-4-3-5-7-17/h3-7,12,14H,2,8-11H2,1H3,(H,23,27)
InChIKeyXTYJTWDKCXQHQB-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751574) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751574
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C20H21N5O3/c1-2-28-19(26)16-12-15(13-21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-17-6-4-3-5-7-17/h3-7,12,14H,2,8-11H2,1H3,(H,23,27)
InChIKeyXTYJTWDKCXQHQB-UHFFFAOYSA-N
XLogP2.48
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 24751574) is ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1.
What is the InChIKey of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XTYJTWDKCXQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-2-28-19(26)16-12-15(13-21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-17-6-4-3-5-7-17/h3-7,12,14H,2,8-11H2,1H3,(H,23,27).
What are the key properties of ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).