2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one

C14H21N3O2S — CID 110646105

IUPAC2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-11(4-2)13(18)16-5-7-17(8-6-16)14(19)12-9-20-10-15-12/h9-11H,3-8H2,1-2H3
InChIKeyNTLTYISPOYUONO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.86
Rot. Bonds4

About 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one

2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 110646105) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID110646105
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-11(4-2)13(18)16-5-7-17(8-6-16)14(19)12-9-20-10-15-12/h9-11H,3-8H2,1-2H3
InChIKeyNTLTYISPOYUONO-UHFFFAOYSA-N
XLogP1.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 55143433
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
methyl 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]acetate
CID 63050127
4-ethyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 63125222
2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 63343943
cyclopropyl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 63049768
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130914065
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63309923
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95828779
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one (CID 110646105) is 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2cscn2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is NTLTYISPOYUONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-11(4-2)13(18)16-5-7-17(8-6-16)14(19)12-9-20-10-15-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 295.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110646105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).