[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

C22H19N3O3S — CID 97446662

IUPAC[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCOCC4)s3)noc2c1
InChIInChI=1S/C22H19N3O3S/c1-14-4-2-3-5-16(14)15-6-7-17-18(12-15)28-24-20(17)21-23-13-19(29-21)22(26)25-8-10-27-11-9-25/h2-7,12-13H,8-11H2,1H3
InChIKeyAGMVRIKMSXDLIO-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.40
Rot. Bonds3

About [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 97446662) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
PubChem CID97446662
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCOCC4)s3)noc2c1
InChIInChI=1S/C22H19N3O3S/c1-14-4-2-3-5-16(14)15-6-7-17-18(12-15)28-24-20(17)21-23-13-19(29-21)22(26)25-8-10-27-11-9-25/h2-7,12-13H,8-11H2,1H3
InChIKeyAGMVRIKMSXDLIO-UHFFFAOYSA-N
XLogP4.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (CID 97446662) is [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is Cc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCOCC4)s3)noc2c1.
What is the InChIKey of [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is AGMVRIKMSXDLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-4-2-3-5-16(14)15-6-7-17-18(12-15)28-24-20(17)21-23-13-19(29-21)22(26)25-8-10-27-11-9-25/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 405.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97446662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).