N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide

C21H26N6OS — CID 46979667

IUPACN-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide
SMILESCc1cc(C)n(CCc2nnc(NC(=O)c3ccc(C)c(N4CCCC4)c3)s2)n1
InChIInChI=1S/C21H26N6OS/c1-14-6-7-17(13-18(14)26-9-4-5-10-26)20(28)22-21-24-23-19(29-21)8-11-27-16(3)12-15(2)25-27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,24,28)
InChIKeyZBHDCQKGAXRFSK-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.76
Rot. Bonds6

About N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide

N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide (PubChem CID 46979667) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide
PubChem CID46979667
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC NameN-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide
SMILESCc1cc(C)n(CCc2nnc(NC(=O)c3ccc(C)c(N4CCCC4)c3)s2)n1
InChIInChI=1S/C21H26N6OS/c1-14-6-7-17(13-18(14)26-9-4-5-10-26)20(28)22-21-24-23-19(29-21)8-11-27-16(3)12-15(2)25-27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,24,28)
InChIKeyZBHDCQKGAXRFSK-UHFFFAOYSA-N
XLogP3.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]thiophene-3-carboxamide
CID 156584427
(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92612407
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46979764
2-(3,5-dimethylpyrazol-1-yl)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 110244385
(2S)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methyloxolane-2-carboxamide
CID 51498804
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide
CID 16673121
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 46979051
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-fluoro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946415
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1081046

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide (CID 46979667) is N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide is Cc1cc(C)n(CCc2nnc(NC(=O)c3ccc(C)c(N4CCCC4)c3)s2)n1.
What is the InChIKey of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide?
The InChIKey is ZBHDCQKGAXRFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14-6-7-17(13-18(14)26-9-4-5-10-26)20(28)22-21-24-23-19(29-21)8-11-27-16(3)12-15(2)25-27/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,24,28).
What are the key properties of N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide?
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide has a molecular weight of 410.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).