2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

C14H13BrN4O3S — CID 2220143

IUPAC2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)s1
InChIInChI=1S/C14H13BrN4O3S/c1-2-3-12-17-18-13(23-12)16-11(20)7-19-9-5-4-8(15)6-10(9)22-14(19)21/h4-6H,2-3,7H2,1H3,(H,16,18,20)
InChIKeyHCNVTLIFMKBDRN-UHFFFAOYSA-N
MW397.25 g/mol
LogP2.80
Rot. Bonds5

About 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2220143) has the molecular formula C14H13BrN4O3S and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2220143
Molecular FormulaC14H13BrN4O3S
Molecular Weight397.25 g/mol
Exact Mass395.99
IUPAC Name2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)s1
InChIInChI=1S/C14H13BrN4O3S/c1-2-3-12-17-18-13(23-12)16-11(20)7-19-9-5-4-8(15)6-10(9)22-14(19)21/h4-6H,2-3,7H2,1H3,(H,16,18,20)
InChIKeyHCNVTLIFMKBDRN-UHFFFAOYSA-N
XLogP2.80
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2220143) is 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is CCCc1nnc(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)s1.
What is the InChIKey of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HCNVTLIFMKBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3S/c1-2-3-12-17-18-13(23-12)16-11(20)7-19-9-5-4-8(15)6-10(9)22-14(19)21/h4-6H,2-3,7H2,1H3,(H,16,18,20).
What are the key properties of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 397.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2220143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).