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

C22H21FN4O3S — CID 50816334

IUPAC5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)c4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-30-18-8-6-17(7-9-18)24-19(28)21-26-25-20(31-21)14-10-12-27(13-11-14)22(29)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,24,28)
InChIKeyLORTUFNJIXZFRJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.96
Rot. Bonds5

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

5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816334) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816334
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)c4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-30-18-8-6-17(7-9-18)24-19(28)21-26-25-20(31-21)14-10-12-27(13-11-14)22(29)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,24,28)
InChIKeyLORTUFNJIXZFRJ-UHFFFAOYSA-N
XLogP3.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816406
N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072194
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816329
5-[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971191
5-[(3R)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088320
5-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088506
5-[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088505
5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088352
5-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376472
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818811

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50816334) is 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C3CCN(C(=O)c4ccc(F)cc4)CC3)s2)cc1.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LORTUFNJIXZFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-30-18-8-6-17(7-9-18)24-19(28)21-26-25-20(31-21)14-10-12-27(13-11-14)22(29)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,24,28).
What are the key properties of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).