1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide

C21H29N5O2S — CID 51122160

IUPAC1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-21(2,3)17-6-4-15(5-7-17)8-11-22-20(28)26-12-9-16(10-13-26)18(27)24-19-25-23-14-29-19/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,24,25,27)
InChIKeyDCRLIJYZIFMXIY-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.44
Rot. Bonds5

About 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide

1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide (PubChem CID 51122160) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
PubChem CID51122160
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-21(2,3)17-6-4-15(5-7-17)8-11-22-20(28)26-12-9-16(10-13-26)18(27)24-19-25-23-14-29-19/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,24,25,27)
InChIKeyDCRLIJYZIFMXIY-UHFFFAOYSA-N
XLogP3.44
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 55922083
N-[2-(4-tert-butylphenyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 46442102
1-(3,3-difluorobutanoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 154739258
N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443632
1-(4-phenylbutanoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523272
1-(5-ethylfuran-2-carbonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523042
N-[2-(4-tert-butylphenyl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide
CID 110617440
1-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 55919738
1-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-N-pyridin-2-ylpiperidine-1,4-dicarboxamide
CID 75463453
1-ethylsulfonyl-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 6471356
4-(2-hydroxyethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46994674
1-[5-(dipropylamino)-5-oxopentanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 56552889

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide (CID 51122160) is 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide is CC(C)(C)c1ccc(CCNC(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1.
What is the InChIKey of 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
The InChIKey is DCRLIJYZIFMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-21(2,3)17-6-4-15(5-7-17)8-11-22-20(28)26-12-9-16(10-13-26)18(27)24-19-25-23-14-29-19/h4-7,14,16H,8-13H2,1-3H3,(H,22,28)(H,24,25,27).
What are the key properties of 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide?
1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 51122160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).