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

C19H13ClN4O2S — CID 4232558

IUPACN-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C19H13ClN4O2S/c20-14-8-6-12(7-9-14)11-21-17(26)15-10-16(25)22-19-24(15)23-18(27-19)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,26)
InChIKeyZBOBLWFBCQZFJY-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.40
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 4232558) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID4232558
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC NameN-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C19H13ClN4O2S/c20-14-8-6-12(7-9-14)11-21-17(26)15-10-16(25)22-19-24(15)23-18(27-19)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,26)
InChIKeyZBOBLWFBCQZFJY-UHFFFAOYSA-N
XLogP3.40
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
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-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 4232558) is N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(-c3ccccc3)nn12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is ZBOBLWFBCQZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-14-8-6-12(7-9-14)11-21-17(26)15-10-16(25)22-19-24(15)23-18(27-19)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 396.86 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 4232558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).