[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C17H16FN3O2S — CID 146090843

IUPAC[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4o3)CC2)s1
InChIInChI=1S/C17H16FN3O2S/c1-11-5-6-14(24-11)16(22)20-7-9-21(10-8-20)17-19-15-12(18)3-2-4-13(15)23-17/h2-6H,7-10H2,1H3
InChIKeyGEPMRZCMURWCRB-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.30
Rot. Bonds2

About [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 146090843) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID146090843
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4o3)CC2)s1
InChIInChI=1S/C17H16FN3O2S/c1-11-5-6-14(24-11)16(22)20-7-9-21(10-8-20)17-19-15-12(18)3-2-4-13(15)23-17/h2-6H,7-10H2,1H3
InChIKeyGEPMRZCMURWCRB-UHFFFAOYSA-N
XLogP3.30
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 146090843) is [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(c3nc4c(F)cccc4o3)CC2)s1.
What is the InChIKey of [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is GEPMRZCMURWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-11-5-6-14(24-11)16(22)20-7-9-21(10-8-20)17-19-15-12(18)3-2-4-13(15)23-17/h2-6H,7-10H2,1H3.
What are the key properties of [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 345.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 146090843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).