(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C17H20N4O5S — CID 9397089

IUPAC(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)s1
InChIInChI=1S/C17H20N4O5S/c1-24-9-14-19-20-17(27-14)18-16(23)10-6-15(22)21(8-10)12-7-11(25-2)4-5-13(12)26-3/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,20,23)/t10-/m0/s1
InChIKeyCTDGTEPSVMDBPF-JTQLQIEISA-N
MW392.44 g/mol
LogP1.69
Rot. Bonds7

About (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9397089) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9397089
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)s1
InChIInChI=1S/C17H20N4O5S/c1-24-9-14-19-20-17(27-14)18-16(23)10-6-15(22)21(8-10)12-7-11(25-2)4-5-13(12)26-3/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,20,23)/t10-/m0/s1
InChIKeyCTDGTEPSVMDBPF-JTQLQIEISA-N
XLogP1.69
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 85000731
(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351784
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
1-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494518
(3S)-1-(2,5-dimethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 29130741
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
methyl 2-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55811852
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351775
(3R)-1-(2,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 9396685
(3R)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351874

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9397089) is (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)s1.
What is the InChIKey of (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CTDGTEPSVMDBPF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-24-9-14-19-20-17(27-14)18-16(23)10-6-15(22)21(8-10)12-7-11(25-2)4-5-13(12)26-3/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,20,23)/t10-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9397089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).