2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole

C18H18N2OS — CID 126961647

IUPAC2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(CN4CCSCC4)cc3)nc2c1
InChIInChI=1S/C18H18N2OS/c1-2-4-17-16(3-1)19-18(21-17)15-7-5-14(6-8-15)13-20-9-11-22-12-10-20/h1-8H,9-13H2
InChIKeyYKEHSRIAKNJYJF-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.04
Rot. Bonds3

About 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole

2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole (PubChem CID 126961647) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole
PubChem CID126961647
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(CN4CCSCC4)cc3)nc2c1
InChIInChI=1S/C18H18N2OS/c1-2-4-17-16(3-1)19-18(21-17)15-7-5-14(6-8-15)13-20-9-11-22-12-10-20/h1-8H,9-13H2
InChIKeyYKEHSRIAKNJYJF-UHFFFAOYSA-N
XLogP4.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole (CID 126961647) is 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(CN4CCSCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole?
The InChIKey is YKEHSRIAKNJYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-4-17-16(3-1)19-18(21-17)15-7-5-14(6-8-15)13-20-9-11-22-12-10-20/h1-8H,9-13H2.
What are the key properties of 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole?
2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole has a molecular weight of 310.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).