4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

C18H24N2O4S2 — CID 162806068

IUPAC4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCc1nc(C)c(CN2CCOCC(Oc3ccc(S(C)(=O)=O)cc3)C2)s1
InChIInChI=1S/C18H24N2O4S2/c1-13-18(25-14(2)19-13)11-20-8-9-23-12-16(10-20)24-15-4-6-17(7-5-15)26(3,21)22/h4-7,16H,8-12H2,1-3H3
InChIKeyCLKBBJMLEARRJH-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.44
Rot. Bonds5

About 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (PubChem CID 162806068) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
PubChem CID162806068
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCc1nc(C)c(CN2CCOCC(Oc3ccc(S(C)(=O)=O)cc3)C2)s1
InChIInChI=1S/C18H24N2O4S2/c1-13-18(25-14(2)19-13)11-20-8-9-23-12-16(10-20)24-15-4-6-17(7-5-15)26(3,21)22/h4-7,16H,8-12H2,1-3H3
InChIKeyCLKBBJMLEARRJH-UHFFFAOYSA-N
XLogP2.44
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (CID 162806068) is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.
What is the SMILES notation for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The canonical SMILES for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is Cc1nc(C)c(CN2CCOCC(Oc3ccc(S(C)(=O)=O)cc3)C2)s1.
What is the InChIKey of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The InChIKey is CLKBBJMLEARRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-13-18(25-14(2)19-13)11-20-8-9-23-12-16(10-20)24-15-4-6-17(7-5-15)26(3,21)22/h4-7,16H,8-12H2,1-3H3.
What are the key properties of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane has a molecular weight of 396.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is sourced from PubChem (CID 162806068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).