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

C16H15ClN4O2S — CID 18891516

IUPACN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C16H15ClN4O2S/c1-2-3-8-13-20-21-15(23)12(9-18-16(21)24-13)19-14(22)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(H,19,22)
InChIKeyUSXIVPXLXCTUOJ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.40
Rot. Bonds5

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

N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide (PubChem CID 18891516) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
PubChem CID18891516
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC NameN-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
SMILESCCCCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C16H15ClN4O2S/c1-2-3-8-13-20-21-15(23)12(9-18-16(21)24-13)19-14(22)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(H,19,22)
InChIKeyUSXIVPXLXCTUOJ-UHFFFAOYSA-N
XLogP3.40
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.40
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-chlorobenzamide?
The IUPAC name of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide (CID 18891516) is N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide?
The canonical SMILES for N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide is CCCCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1.
What is the InChIKey of N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide?
The InChIKey is USXIVPXLXCTUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-2-3-8-13-20-21-15(23)12(9-18-16(21)24-13)19-14(22)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(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-chlorobenzamide?
N-(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide has a molecular weight of 362.84 g/mol, XLogP of 3.40, 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-chlorobenzamide is sourced from PubChem (CID 18891516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).