N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide

C14H15N3O3S — CID 3797802

IUPACN-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
SMILESCC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C14H15N3O3S/c1-9(2)8-11(18)17-14(20)16-13(21-17)15-12(19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16,19,20)
InChIKeyBBJHCWYVJLCXTK-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.24
Rot. Bonds4

About N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide

N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 3797802) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID3797802
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
SMILESCC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C14H15N3O3S/c1-9(2)8-11(18)17-14(20)16-13(21-17)15-12(19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16,19,20)
InChIKeyBBJHCWYVJLCXTK-UHFFFAOYSA-N
XLogP2.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide (CID 3797802) is N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide is CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is BBJHCWYVJLCXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(2)8-11(18)17-14(20)16-13(21-17)15-12(19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16,19,20).
What are the key properties of N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide?
N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 305.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutanoyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 3797802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).