N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide

C17H18N4O2S — CID 18891519

IUPACN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccc(C)cc3)cnc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-4-5-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,19,22)
InChIKeyXIEOCIJSGMCTFB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.05
Rot. Bonds5

About N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide

N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide (PubChem CID 18891519) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide
PubChem CID18891519
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccc(C)cc3)cnc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-4-5-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,19,22)
InChIKeyXIEOCIJSGMCTFB-UHFFFAOYSA-N
XLogP3.05
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide?
The IUPAC name of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide (CID 18891519) is N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide.
What is the SMILES notation for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide?
The canonical SMILES for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide is CCCCc1nn2c(=O)c(NC(=O)c3ccc(C)cc3)cnc2s1.
What is the InChIKey of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide?
The InChIKey is XIEOCIJSGMCTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-4-5-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,19,22).
What are the key properties of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide?
N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide is sourced from PubChem (CID 18891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).