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

C23H23FN4O3S — CID 50816406

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C23H23FN4O3S/c1-31-19-8-6-18(7-9-19)25-21(30)23-27-26-22(32-23)16-10-12-28(13-11-16)20(29)14-15-2-4-17(24)5-3-15/h2-9,16H,10-14H2,1H3,(H,25,30)
InChIKeyJCOJIGSKYFRJIW-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.89
Rot. Bonds6

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

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816406) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816406
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)s2)cc1
InChIInChI=1S/C23H23FN4O3S/c1-31-19-8-6-18(7-9-19)25-21(30)23-27-26-22(32-23)16-10-12-28(13-11-16)20(29)14-15-2-4-17(24)5-3-15/h2-9,16H,10-14H2,1H3,(H,25,30)
InChIKeyJCOJIGSKYFRJIW-UHFFFAOYSA-N
XLogP3.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
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-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376472
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
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072137
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110088656
5-[1-(ethylcarbamoyl)piperidin-3-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375849

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50816406) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)s2)cc1.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JCOJIGSKYFRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-31-19-8-6-18(7-9-19)25-21(30)23-27-26-22(32-23)16-10-12-28(13-11-16)20(29)14-15-2-4-17(24)5-3-15/h2-9,16H,10-14H2,1H3,(H,25,30).
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).