1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone

C14H23N3OS — CID 55116728

IUPAC1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCC(C)N1CCN(c2nc(C)c(C(C)=O)s2)CC1
InChIInChI=1S/C14H23N3OS/c1-5-10(2)16-6-8-17(9-7-16)14-15-11(3)13(19-14)12(4)18/h10H,5-9H2,1-4H3
InChIKeyKDSZLSPDZMQGQA-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.57
Rot. Bonds4

About 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 55116728) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID55116728
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCC(C)N1CCN(c2nc(C)c(C(C)=O)s2)CC1
InChIInChI=1S/C14H23N3OS/c1-5-10(2)16-6-8-17(9-7-16)14-15-11(3)13(19-14)12(4)18/h10H,5-9H2,1-4H3
InChIKeyKDSZLSPDZMQGQA-UHFFFAOYSA-N
XLogP2.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 55116728) is 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone is CCC(C)N1CCN(c2nc(C)c(C(C)=O)s2)CC1.
What is the InChIKey of 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is KDSZLSPDZMQGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-5-10(2)16-6-8-17(9-7-16)14-15-11(3)13(19-14)12(4)18/h10H,5-9H2,1-4H3.
What are the key properties of 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 281.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 55116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).