N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C15H13ClN4O2S — CID 122176388

IUPACN-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCCc1nn2c(C(=O)NCc3ccccc3Cl)cc(=O)nc2s1
InChIInChI=1S/C15H13ClN4O2S/c1-2-13-19-20-11(7-12(21)18-15(20)23-13)14(22)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,22)
InChIKeyMUZAJRTWTYNITC-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.30
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 122176388) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID122176388
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC NameN-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCCc1nn2c(C(=O)NCc3ccccc3Cl)cc(=O)nc2s1
InChIInChI=1S/C15H13ClN4O2S/c1-2-13-19-20-11(7-12(21)18-15(20)23-13)14(22)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,22)
InChIKeyMUZAJRTWTYNITC-UHFFFAOYSA-N
XLogP2.30
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 122176388) is N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CCc1nn2c(C(=O)NCc3ccccc3Cl)cc(=O)nc2s1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is MUZAJRTWTYNITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-2-13-19-20-11(7-12(21)18-15(20)23-13)14(22)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 348.82 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 122176388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).