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

C17H22N4O2S — CID 891134

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1
InChIInChI=1S/C17H22N4O2S/c1-10(2)13(22)18-12-8-6-7-11(9-12)14(23)19-16-21-20-15(24-16)17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,21,23)
InChIKeyXVZMWIPAMXCMAQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.68
Rot. Bonds4

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide (PubChem CID 891134) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide
PubChem CID891134
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1
InChIInChI=1S/C17H22N4O2S/c1-10(2)13(22)18-12-8-6-7-11(9-12)14(23)19-16-21-20-15(24-16)17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,21,23)
InChIKeyXVZMWIPAMXCMAQ-UHFFFAOYSA-N
XLogP3.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide (CID 891134) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide?
The InChIKey is XVZMWIPAMXCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10(2)13(22)18-12-8-6-7-11(9-12)14(23)19-16-21-20-15(24-16)17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,21,23).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide has a molecular weight of 346.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 891134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).