N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C19H21N5O4S — CID 53054031

IUPACN-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cc(=O)nc3sc(N4CCCC4)nn23)c1
InChIInChI=1S/C19H21N5O4S/c1-27-13-5-6-15(28-2)12(9-13)11-20-17(26)14-10-16(25)21-18-24(14)22-19(29-18)23-7-3-4-8-23/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,26)
InChIKeyFRIPLFZUIOTWCY-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.70
Rot. Bonds6

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

N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53054031) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID53054031
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cc(=O)nc3sc(N4CCCC4)nn23)c1
InChIInChI=1S/C19H21N5O4S/c1-27-13-5-6-15(28-2)12(9-13)11-20-17(26)14-10-16(25)21-18-24(14)22-19(29-18)23-7-3-4-8-23/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,26)
InChIKeyFRIPLFZUIOTWCY-UHFFFAOYSA-N
XLogP1.70
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053896
N-[(2-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053848
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053821
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054023
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053758
N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053993
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
CID 22510924
N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053764
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053735
N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053968
N-(3-ethoxypropyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053748
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53054031) is N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is COc1ccc(OC)c(CNC(=O)c2cc(=O)nc3sc(N4CCCC4)nn23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is FRIPLFZUIOTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-27-13-5-6-15(28-2)12(9-13)11-20-17(26)14-10-16(25)21-18-24(14)22-19(29-18)23-7-3-4-8-23/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53054031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).