N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

C18H18ClN5O2S — CID 20893098

IUPACN-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)c(Cl)c1
InChIInChI=1S/C18H18ClN5O2S/c1-10-5-6-13(12(19)8-10)21-16(26)14-4-3-7-23(14)18-22-24-15(25)9-11(2)20-17(24)27-18/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,21,26)
InChIKeyCPPWSHDGSZDZIR-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.03
Rot. Bonds3

About N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 20893098) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID20893098
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)c(Cl)c1
InChIInChI=1S/C18H18ClN5O2S/c1-10-5-6-13(12(19)8-10)21-16(26)14-4-3-7-23(14)18-22-24-15(25)9-11(2)20-17(24)27-18/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,21,26)
InChIKeyCPPWSHDGSZDZIR-UHFFFAOYSA-N
XLogP3.03
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 20893098) is N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is CPPWSHDGSZDZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-10-5-6-13(12(19)8-10)21-16(26)14-4-3-7-23(14)18-22-24-15(25)9-11(2)20-17(24)27-18/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,21,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 403.90 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20893098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).