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

C18H18ClN5O2S — CID 20893093

IUPACN-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1
InChIInChI=1S/C18H18ClN5O2S/c1-10-9-15(25)24-17(20-10)27-18(22-24)23-8-4-7-14(23)16(26)21-13-6-3-5-12(19)11(13)2/h3,5-6,9,14H,4,7-8H2,1-2H3,(H,21,26)
InChIKeyAUECTVJQOGLRNE-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.03
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 20893093) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID20893093
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1
InChIInChI=1S/C18H18ClN5O2S/c1-10-9-15(25)24-17(20-10)27-18(22-24)23-8-4-7-14(23)16(26)21-13-6-3-5-12(19)11(13)2/h3,5-6,9,14H,4,7-8H2,1-2H3,(H,21,26)
InChIKeyAUECTVJQOGLRNE-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-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 20893093) is N-(3-chloro-2-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-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is AUECTVJQOGLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-10-9-15(25)24-17(20-10)27-18(22-24)23-8-4-7-14(23)16(26)21-13-6-3-5-12(19)11(13)2/h3,5-6,9,14H,4,7-8H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
N-(3-chloro-2-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-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20893093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).