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

C21H29N5O3S — CID 56922742

IUPAC1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(Cc3ccccc3OC)s2)CC1
InChIInChI=1S/C21H29N5O3S/c1-4-25(5-2)21(28)26-12-10-15(11-13-26)19(27)22-20-24-23-18(30-20)14-16-8-6-7-9-17(16)29-3/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,24,27)
InChIKeyMWCWGFIZMVRLLG-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.25
Rot. Bonds7

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

1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide (PubChem CID 56922742) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
PubChem CID56922742
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(Cc3ccccc3OC)s2)CC1
InChIInChI=1S/C21H29N5O3S/c1-4-25(5-2)21(28)26-12-10-15(11-13-26)19(27)22-20-24-23-18(30-20)14-16-8-6-7-9-17(16)29-3/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,24,27)
InChIKeyMWCWGFIZMVRLLG-UHFFFAOYSA-N
XLogP3.25
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224509
4-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 56920172
1-N,1-N-diethyl-4-N-(2-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 56922674
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202
1-N,1-N-diethyl-4-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
CID 94858097
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
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851
4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319539
1-N,1-N-diethyl-4-N-(3-hydroxy-2-pyridinyl)piperidine-1,4-dicarboxamide
CID 46428887
N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 7336987

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide (CID 56922742) is 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide is CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(Cc3ccccc3OC)s2)CC1.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide?
The InChIKey is MWCWGFIZMVRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-4-25(5-2)21(28)26-12-10-15(11-13-26)19(27)22-20-24-23-18(30-20)14-16-8-6-7-9-17(16)29-3/h6-9,15H,4-5,10-14H2,1-3H3,(H,22,24,27).
What are the key properties of 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide?
1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 56922742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).