6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole

C18H20ClN5OS — CID 166471760

IUPAC6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4ccc(Cl)cc4o3)CC2)cn1
InChIInChI=1S/C18H20ClN5OS/c1-2-26-17-20-10-13(11-21-17)12-23-5-7-24(8-6-23)18-22-15-4-3-14(19)9-16(15)25-18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyFQJPZCVMAUHDKD-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.71
Rot. Bonds5

About 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole

6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole (PubChem CID 166471760) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
PubChem CID166471760
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
SMILESCCSc1ncc(CN2CCN(c3nc4ccc(Cl)cc4o3)CC2)cn1
InChIInChI=1S/C18H20ClN5OS/c1-2-26-17-20-10-13(11-21-17)12-23-5-7-24(8-6-23)18-22-15-4-3-14(19)9-16(15)25-18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyFQJPZCVMAUHDKD-UHFFFAOYSA-N
XLogP3.71
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole (CID 166471760) is 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole is CCSc1ncc(CN2CCN(c3nc4ccc(Cl)cc4o3)CC2)cn1.
What is the InChIKey of 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is FQJPZCVMAUHDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-2-26-17-20-10-13(11-21-17)12-23-5-7-24(8-6-23)18-22-15-4-3-14(19)9-16(15)25-18/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 389.91 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 166471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).