1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C21H28N4O3S — CID 17224509

IUPAC1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)s1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)19(27)25-11-9-14(10-12-25)18(26)22-20-24-23-17(29-20)13-15-7-5-6-8-16(15)28-4/h5-8,14H,9-13H2,1-4H3,(H,22,24,26)
InChIKeyJUUKXUOSWNASTH-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.36
Rot. Bonds5

About 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17224509) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID17224509
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)s1
InChIInChI=1S/C21H28N4O3S/c1-21(2,3)19(27)25-11-9-14(10-12-25)18(26)22-20-24-23-17(29-20)13-15-7-5-6-8-16(15)28-4/h5-8,14H,9-13H2,1-4H3,(H,22,24,26)
InChIKeyJUUKXUOSWNASTH-UHFFFAOYSA-N
XLogP3.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
CID 56922742
1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17224335
1-(2,2-dimethylpropanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 51284534
1-(2,2-dimethylpropanoyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 55660589
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202
1-(2-amino-2-phenylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 120589254
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 51593290
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
4-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319861
1-(2,2-dimethylpropanoyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17224450
4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319539
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17224509) is 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)s1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is JUUKXUOSWNASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21(2,3)19(27)25-11-9-14(10-12-25)18(26)22-20-24-23-17(29-20)13-15-7-5-6-8-16(15)28-4/h5-8,14H,9-13H2,1-4H3,(H,22,24,26).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17224509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).