ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C21H25ClN4O3 — CID 24751996

IUPACethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyHHRABAQSTYTJIW-HNNXBMFYSA-N
MW416.91 g/mol
LogP3.50
Rot. Bonds5

About ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751996) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751996
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Nameethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyHHRABAQSTYTJIW-HNNXBMFYSA-N
XLogP3.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751996) is ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is HHRABAQSTYTJIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).