3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C16H20N4O2S — CID 1080674

IUPAC3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C16H20N4O2S/c1-9(2)13(21)17-12-7-5-6-11(8-12)14(22)18-16-20-19-15(23-16)10(3)4/h5-10H,1-4H3,(H,17,21)(H,18,20,22)
InChIKeyRTFNFEBDXWESKK-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.51
Rot. Bonds5

About 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 1080674) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID1080674
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C16H20N4O2S/c1-9(2)13(21)17-12-7-5-6-11(8-12)14(22)18-16-20-19-15(23-16)10(3)4/h5-10H,1-4H3,(H,17,21)(H,18,20,22)
InChIKeyRTFNFEBDXWESKK-UHFFFAOYSA-N
XLogP3.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 1080674) is 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1.
What is the InChIKey of 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is RTFNFEBDXWESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-9(2)13(21)17-12-7-5-6-11(8-12)14(22)18-16-20-19-15(23-16)10(3)4/h5-10H,1-4H3,(H,17,21)(H,18,20,22).
What are the key properties of 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 332.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 1080674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).