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

C22H21F2N5O3S — CID 50816329

IUPAC5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Nc4ccc(F)cc4F)CC3)s2)cc1
InChIInChI=1S/C22H21F2N5O3S/c1-32-16-5-3-15(4-6-16)25-19(30)21-28-27-20(33-21)13-8-10-29(11-9-13)22(31)26-18-7-2-14(23)12-17(18)24/h2-7,12-13H,8-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyIPXKBRRZLIITJH-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.49
Rot. Bonds5

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

5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816329) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816329
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Nc4ccc(F)cc4F)CC3)s2)cc1
InChIInChI=1S/C22H21F2N5O3S/c1-32-16-5-3-15(4-6-16)25-19(30)21-28-27-20(33-21)13-8-10-29(11-9-13)22(31)26-18-7-2-14(23)12-17(18)24/h2-7,12-13H,8-11H2,1H3,(H,25,30)(H,26,31)
InChIKeyIPXKBRRZLIITJH-UHFFFAOYSA-N
XLogP4.49
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971191
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
5-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376472
5-[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818647
5-[1-[(2-ethylphenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816471
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818811
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816406
5-[1-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816534
5-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971171
5-[1-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375769
5-[1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidin-4-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971202

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50816329) is 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Nc4ccc(F)cc4F)CC3)s2)cc1.
What is the InChIKey of 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IPXKBRRZLIITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-32-16-5-3-15(4-6-16)25-19(30)21-28-27-20(33-21)13-8-10-29(11-9-13)22(31)26-18-7-2-14(23)12-17(18)24/h2-7,12-13H,8-11H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).