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

C20H25N5O4S — CID 46344968

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)c(OC)c1
InChIInChI=1S/C20H25N5O4S/c1-28-14-8-7-13(16(11-14)29-2)12-21-18(27)15-5-3-9-24(15)19-22-23-20(30-19)25-10-4-6-17(25)26/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,21,27)
InChIKeyGTMRQHGQKFIUQM-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.97
Rot. Bonds7

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

N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46344968) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID46344968
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)c(OC)c1
InChIInChI=1S/C20H25N5O4S/c1-28-14-8-7-13(16(11-14)29-2)12-21-18(27)15-5-3-9-24(15)19-22-23-20(30-19)25-10-4-6-17(25)26/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,21,27)
InChIKeyGTMRQHGQKFIUQM-UHFFFAOYSA-N
XLogP1.97
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(2-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92736848
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344974
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 20958075
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 22513578
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 22513582
N-[(2-Methoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513607
N-[(2-Ethoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513625
N-[(4-Ethoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513627
N-[2-(2,4-Dimethoxyphenyl)ethyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513631
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271421
N-[(2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271429
N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46271430

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 46344968) is N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GTMRQHGQKFIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-28-14-8-7-13(16(11-14)29-2)12-21-18(27)15-5-3-9-24(15)19-22-23-20(30-19)25-10-4-6-17(25)26/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,21,27).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46344968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).