2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C16H20N4O4S2 — CID 30834186

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCc3noc(C(C)(C)C)n3)nc2c1
InChIInChI=1S/C16H20N4O4S2/c1-16(2,3)14-18-13(19-24-14)9-25-15-17-11-8-10(6-7-12(11)23-15)26(21,22)20(4)5/h6-8H,9H2,1-5H3
InChIKeyUHHAJUJQEFJXSP-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.05
Rot. Bonds5

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 30834186) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID30834186
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCc3noc(C(C)(C)C)n3)nc2c1
InChIInChI=1S/C16H20N4O4S2/c1-16(2,3)14-18-13(19-24-14)9-25-15-17-11-8-10(6-7-12(11)23-15)26(21,22)20(4)5/h6-8H,9H2,1-5H3
InChIKeyUHHAJUJQEFJXSP-UHFFFAOYSA-N
XLogP3.05
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 30834186) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(SCc3noc(C(C)(C)C)n3)nc2c1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is UHHAJUJQEFJXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-16(2,3)14-18-13(19-24-14)9-25-15-17-11-8-10(6-7-12(11)23-15)26(21,22)20(4)5/h6-8H,9H2,1-5H3.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 30834186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).