[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone

C17H17N3O4S — CID 42216744

IUPAC[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc2cc(OCc3cc(C(=O)N4CCCCO4)no3)ccc2s1
InChIInChI=1S/C17H17N3O4S/c1-11-18-14-8-12(4-5-16(14)25-11)22-10-13-9-15(19-24-13)17(21)20-6-2-3-7-23-20/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyQTRAXPBEJVGFGQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.34
Rot. Bonds4

About [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone

[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone (PubChem CID 42216744) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone
PubChem CID42216744
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc2cc(OCc3cc(C(=O)N4CCCCO4)no3)ccc2s1
InChIInChI=1S/C17H17N3O4S/c1-11-18-14-8-12(4-5-16(14)25-11)22-10-13-9-15(19-24-13)17(21)20-6-2-3-7-23-20/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyQTRAXPBEJVGFGQ-UHFFFAOYSA-N
XLogP3.34
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone (CID 42216744) is [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone is Cc1nc2cc(OCc3cc(C(=O)N4CCCCO4)no3)ccc2s1.
What is the InChIKey of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone?
The InChIKey is QTRAXPBEJVGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-18-14-8-12(4-5-16(14)25-11)22-10-13-9-15(19-24-13)17(21)20-6-2-3-7-23-20/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone?
[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone has a molecular weight of 359.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 42216744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).