1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H27N5O5S — CID 20958075

IUPAC1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O5S/c1-29-15-10-13(11-16(30-2)18(15)31-3)12-22-19(28)14-6-4-8-25(14)20-23-24-21(32-20)26-9-5-7-17(26)27/h10-11,14H,4-9,12H2,1-3H3,(H,22,28)
InChIKeyPHMCOTFONDIGHD-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.98
Rot. Bonds8

About 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 20958075) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID20958075
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O5S/c1-29-15-10-13(11-16(30-2)18(15)31-3)12-22-19(28)14-6-4-8-25(14)20-23-24-21(32-20)26-9-5-7-17(26)27/h10-11,14H,4-9,12H2,1-3H3,(H,22,28)
InChIKeyPHMCOTFONDIGHD-UHFFFAOYSA-N
XLogP1.98
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92750446
N-[(2,3-Dimethoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513626
N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344968
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344974
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 22513578
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 22513580
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 22513582
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
CID 22513593
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513598
N-[(3-Methoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513608
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513620
N-[2-(2,4-Dimethoxyphenyl)ethyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513631

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 20958075) is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc(OC)c1OC.
What is the InChIKey of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PHMCOTFONDIGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-29-15-10-13(11-16(30-2)18(15)31-3)12-22-19(28)14-6-4-8-25(14)20-23-24-21(32-20)26-9-5-7-17(26)27/h10-11,14H,4-9,12H2,1-3H3,(H,22,28).
What are the key properties of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20958075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).