1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

C17H21N3O3S — CID 39975861

IUPAC1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C17H21N3O3S/c1-12(2)10-15(21)19-5-7-20(8-6-19)17(22)13-11-24-16(18-13)14-4-3-9-23-14/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyDKOHXMBXZUSDJD-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.73
Rot. Bonds4

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

1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 39975861) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID39975861
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C17H21N3O3S/c1-12(2)10-15(21)19-5-7-20(8-6-19)17(22)13-11-24-16(18-13)14-4-3-9-23-14/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyDKOHXMBXZUSDJD-UHFFFAOYSA-N
XLogP2.73
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (CID 39975861) is 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1.
What is the InChIKey of 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is DKOHXMBXZUSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(2)10-15(21)19-5-7-20(8-6-19)17(22)13-11-24-16(18-13)14-4-3-9-23-14/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 347.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 39975861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).