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

C23H26N4OS — CID 3283685

IUPAC1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCCC3C(=O)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C23H26N4OS/c1-17-9-11-19(12-10-17)16-21-25-23(29-26-21)27-15-5-8-20(27)22(28)24-14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)
InChIKeyZRWGNKXQOMCUGZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.77
Rot. Bonds7

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

1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 3283685) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID3283685
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCCC3C(=O)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C23H26N4OS/c1-17-9-11-19(12-10-17)16-21-25-23(29-26-21)27-15-5-8-20(27)22(28)24-14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)
InChIKeyZRWGNKXQOMCUGZ-UHFFFAOYSA-N
XLogP3.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
CID 7296377
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4611709
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclopentanecarboxamide
CID 3936527

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 3283685) is 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is Cc1ccc(Cc2nsc(N3CCCC3C(=O)NCCc3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZRWGNKXQOMCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-9-11-19(12-10-17)16-21-25-23(29-26-21)27-15-5-8-20(27)22(28)24-14-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28).
What are the key properties of 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 406.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3283685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).