1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one

C21H32N4O2S — CID 29152168

IUPAC1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(C(=O)c3cccnc3SC)CC2)CC1
InChIInChI=1S/C21H32N4O2S/c1-3-23-13-15-24(16-14-23)19(26)7-6-17-8-11-25(12-9-17)21(27)18-5-4-10-22-20(18)28-2/h4-5,10,17H,3,6-9,11-16H2,1-2H3
InChIKeyHTFBTHNVYVYJDA-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.60
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one

1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one (PubChem CID 29152168) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
PubChem CID29152168
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(C(=O)c3cccnc3SC)CC2)CC1
InChIInChI=1S/C21H32N4O2S/c1-3-23-13-15-24(16-14-23)19(26)7-6-17-8-11-25(12-9-17)21(27)18-5-4-10-22-20(18)28-2/h4-5,10,17H,3,6-9,11-16H2,1-2H3
InChIKeyHTFBTHNVYVYJDA-UHFFFAOYSA-N
XLogP2.60
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
3-cyclopentyl-1-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134020986
N-ethyl-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 46448693
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 90650827
(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 131703062
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
3-(4-aminocyclohexyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 55116653
1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 25280992
(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one (CID 29152168) is 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one is CCN1CCN(C(=O)CCC2CCN(C(=O)c3cccnc3SC)CC2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one?
The InChIKey is HTFBTHNVYVYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-3-23-13-15-24(16-14-23)19(26)7-6-17-8-11-25(12-9-17)21(27)18-5-4-10-22-20(18)28-2/h4-5,10,17H,3,6-9,11-16H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one has a molecular weight of 404.58 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 29152168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).