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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Related Compounds

Morniflumate
CID 72106
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate
CID 59613504
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
[2-(Carbamoylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2531853
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544910
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-cyano-2-methyl-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11712235

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).