[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C15H19N3O4S — CID 8765128

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-11(19)17-6-8-18(9-7-17)13(20)10-22-15(21)12-4-3-5-16-14(12)23-2/h3-5H,6-10H2,1-2H3
InChIKeyXMHYZINKTYVJCD-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.65
Rot. Bonds4

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765128) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765128
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-11(19)17-6-8-18(9-7-17)13(20)10-22-15(21)12-4-3-5-16-14(12)23-2/h3-5H,6-10H2,1-2H3
InChIKeyXMHYZINKTYVJCD-UHFFFAOYSA-N
XLogP0.65
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2348009
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520246
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400423
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432280
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764978
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765097

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765128) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XMHYZINKTYVJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-11(19)17-6-8-18(9-7-17)13(20)10-22-15(21)12-4-3-5-16-14(12)23-2/h3-5H,6-10H2,1-2H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).