2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane

C21H36N2O2S — CID 159478001

IUPAC2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane
SMILESC.CCC(CC)C(=O)N1CCCC(c2nc(CCC(=O)C(C)C)cs2)C1
InChIInChI=1S/C20H32N2O2S.CH4/c1-5-15(6-2)20(24)22-11-7-8-16(12-22)19-21-17(13-25-19)9-10-18(23)14(3)4;/h13-16H,5-12H2,1-4H3;1H4
InChIKeyLWQCCJOMMMMMJA-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.08
Rot. Bonds8

About 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane

2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane (PubChem CID 159478001) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane.

Molecular Properties

Compound Name2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane
PubChem CID159478001
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane
SMILESC.CCC(CC)C(=O)N1CCCC(c2nc(CCC(=O)C(C)C)cs2)C1
InChIInChI=1S/C20H32N2O2S.CH4/c1-5-15(6-2)20(24)22-11-7-8-16(12-22)19-21-17(13-25-19)9-10-18(23)14(3)4;/h13-16H,5-12H2,1-4H3;1H4
InChIKeyLWQCCJOMMMMMJA-UHFFFAOYSA-N
XLogP5.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-butanoylpiperidin-3-yl)-1,3-thiazol-4-yl]-4-methylpentan-3-one;methane
CID 159572048
3-amino-1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503625
1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(2-methoxyethoxy)propan-1-one
CID 86951123
1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016829
(2R)-1-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 95767904
4-amino-1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120565277
cyclopropyl-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95051901
2-methyl-N-[[2-(1-propanoylpiperidin-3-yl)-1,3-thiazol-4-yl]methyl]propanamide
CID 71842061
3-[2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]-1-cyclopropylpropan-1-one
CID 161304044
N-[2-[2-[1-(3-methylbutanoyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841804
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95767968
1-[(3R)-3-(4-but-3-enyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 97101620

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane?
The IUPAC name of 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane (CID 159478001) is 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane.
What is the SMILES notation for 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane?
The canonical SMILES for 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane is C.CCC(CC)C(=O)N1CCCC(c2nc(CCC(=O)C(C)C)cs2)C1.
What is the InChIKey of 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane?
The InChIKey is LWQCCJOMMMMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S.CH4/c1-5-15(6-2)20(24)22-11-7-8-16(12-22)19-21-17(13-25-19)9-10-18(23)14(3)4;/h13-16H,5-12H2,1-4H3;1H4.
What are the key properties of 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane?
2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane has a molecular weight of 380.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[4-(4-methyl-3-oxopentyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one;methane is sourced from PubChem (CID 159478001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).