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

C17H18N4O2S — CID 18891515

IUPACN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccccc3C)cnc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-4-9-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-5-7-11(12)2/h5-8,10H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyKYJDYYXMNMGIHX-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)-2-methylbenzamide

N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide (PubChem CID 18891515) 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)-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide
PubChem CID18891515
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)-2-methylbenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccccc3C)cnc2s1
InChIInChI=1S/C17H18N4O2S/c1-3-4-9-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-5-7-11(12)2/h5-8,10H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyKYJDYYXMNMGIHX-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)-2-methylbenzamide?
The IUPAC name of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide (CID 18891515) is N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide.
What is the SMILES notation for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide?
The canonical SMILES for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide is CCCCc1nn2c(=O)c(NC(=O)c3ccccc3C)cnc2s1.
What is the InChIKey of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide?
The InChIKey is KYJDYYXMNMGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-4-9-14-20-21-16(23)13(10-18-17(21)24-14)19-15(22)12-8-6-5-7-11(12)2/h5-8,10H,3-4,9H2,1-2H3,(H,19,22).
What are the key properties of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide?
N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-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)-2-methylbenzamide is sourced from PubChem (CID 18891515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).