N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H15ClN4O3S — CID 31109847

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C19H15ClN4O3S/c20-13-6-7-15-14(9-13)24(18(26)11-27-15)10-16(25)21-19-23-22-17(28-19)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,21,23,25)
InChIKeyXMZSYCBTZIYPAX-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.15
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 31109847) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID31109847
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C19H15ClN4O3S/c20-13-6-7-15-14(9-13)24(18(26)11-27-15)10-16(25)21-19-23-22-17(28-19)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,21,23,25)
InChIKeyXMZSYCBTZIYPAX-UHFFFAOYSA-N
XLogP3.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 31124570
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
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2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
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2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 31109847) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is XMZSYCBTZIYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-13-6-7-15-14(9-13)24(18(26)11-27-15)10-16(25)21-19-23-22-17(28-19)8-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,21,23,25).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 414.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 31109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).