5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H23N5O4S — CID 46376467

IUPAC5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCc4ccco4)CC3)s2)cc1
InChIInChI=1S/C21H23N5O4S/c1-29-16-6-4-15(5-7-16)23-18(27)20-25-24-19(31-20)14-8-10-26(11-9-14)21(28)22-13-17-3-2-12-30-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,28)(H,23,27)
InChIKeyZNCNQTOXXUWUOW-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.48
Rot. Bonds6

About 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376467) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376467
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCc4ccco4)CC3)s2)cc1
InChIInChI=1S/C21H23N5O4S/c1-29-16-6-4-15(5-7-16)23-18(27)20-25-24-19(31-20)14-8-10-26(11-9-14)21(28)22-13-17-3-2-12-30-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,28)(H,23,27)
InChIKeyZNCNQTOXXUWUOW-UHFFFAOYSA-N
XLogP3.48
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46376467) is 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C3CCN(C(=O)NCc4ccco4)CC3)s2)cc1.
What is the InChIKey of 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZNCNQTOXXUWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-29-16-6-4-15(5-7-16)23-18(27)20-25-24-19(31-20)14-8-10-26(11-9-14)21(28)22-13-17-3-2-12-30-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(furan-2-ylmethylcarbamoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).