1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone

C21H25N3O2S — CID 30860430

IUPAC1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1csc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)18-14-27-19(22-18)13-23-8-10-24(11-9-23)20(25)17-12-15-6-4-5-7-16(15)26-17/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyXPMUFOSVCBXCHE-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.14
Rot. Bonds3

About 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 30860430) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID30860430
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1csc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)18-14-27-19(22-18)13-23-8-10-24(11-9-23)20(25)17-12-15-6-4-5-7-16(15)26-17/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyXPMUFOSVCBXCHE-UHFFFAOYSA-N
XLogP4.14
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone (CID 30860430) is 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone is CC(C)(C)c1csc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is XPMUFOSVCBXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)18-14-27-19(22-18)13-23-8-10-24(11-9-23)20(25)17-12-15-6-4-5-7-16(15)26-17/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 383.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30860430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).