5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole

C16H16ClN3OS — CID 121331429

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)cc(-c3cccs3)c2o1
InChIInChI=1S/C16H16ClN3OS/c1-10-9-18-4-5-20(10)16-19-13-8-11(17)7-12(15(13)21-16)14-3-2-6-22-14/h2-3,6-8,10,18H,4-5,9H2,1H3
InChIKeyNLDZIYOGAGPVPU-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.01
Rot. Bonds2

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole (PubChem CID 121331429) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
PubChem CID121331429
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)cc(-c3cccs3)c2o1
InChIInChI=1S/C16H16ClN3OS/c1-10-9-18-4-5-20(10)16-19-13-8-11(17)7-12(15(13)21-16)14-3-2-6-22-14/h2-3,6-8,10,18H,4-5,9H2,1H3
InChIKeyNLDZIYOGAGPVPU-UHFFFAOYSA-N
XLogP4.01
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole (CID 121331429) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole is CC1CNCCN1c1nc2cc(Cl)cc(-c3cccs3)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is NLDZIYOGAGPVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-9-18-4-5-20(10)16-19-13-8-11(17)7-12(15(13)21-16)14-3-2-6-22-14/h2-3,6-8,10,18H,4-5,9H2,1H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 333.84 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 121331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).