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

C18H17Cl2N5O2S — CID 55768615

IUPACN-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nn2c(=O)cc(CN3CCCC3C(=O)Nc3cc(Cl)cc(Cl)c3)nc2s1
InChIInChI=1S/C18H17Cl2N5O2S/c1-10-23-25-16(26)8-14(22-18(25)28-10)9-24-4-2-3-15(24)17(27)21-13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,21,27)
InChIKeyGEJFDZXTIOUGAN-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.37
Rot. Bonds4

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

N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 55768615) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID55768615
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC NameN-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nn2c(=O)cc(CN3CCCC3C(=O)Nc3cc(Cl)cc(Cl)c3)nc2s1
InChIInChI=1S/C18H17Cl2N5O2S/c1-10-23-25-16(26)8-14(22-18(25)28-10)9-24-4-2-3-15(24)17(27)21-13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,21,27)
InChIKeyGEJFDZXTIOUGAN-UHFFFAOYSA-N
XLogP3.37
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide (CID 55768615) is N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide is Cc1nn2c(=O)cc(CN3CCCC3C(=O)Nc3cc(Cl)cc(Cl)c3)nc2s1.
What is the InChIKey of N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GEJFDZXTIOUGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c1-10-23-25-16(26)8-14(22-18(25)28-10)9-24-4-2-3-15(24)17(27)21-13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,21,27).
What are the key properties of N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide?
N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 438.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55768615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).