5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C22H21ClFN5O2S — CID 46375879

IUPAC5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(C2CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)s1
InChIInChI=1S/C22H21ClFN5O2S/c1-13-5-2-3-7-18(13)26-19(30)21-28-27-20(32-21)14-6-4-10-29(12-14)22(31)25-15-8-9-17(24)16(23)11-15/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,25,31)(H,26,30)
InChIKeyWIWRFYHHUZIEGC-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.30
Rot. Bonds4

About 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46375879) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46375879
Molecular FormulaC22H21ClFN5O2S
Molecular Weight473.96 g/mol
Exact Mass473.11
IUPAC Name5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(C2CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)s1
InChIInChI=1S/C22H21ClFN5O2S/c1-13-5-2-3-7-18(13)26-19(30)21-28-27-20(32-21)14-6-4-10-29(12-14)22(31)25-15-8-9-17(24)16(23)11-15/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,25,31)(H,26,30)
InChIKeyWIWRFYHHUZIEGC-UHFFFAOYSA-N
XLogP5.30
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879474
N-(2-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879452
5-[(3R)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879468
5-[(3R)-1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879466
5-[(3R)-1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879454
5-[(3S)-1-(methylcarbamoyl)piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879509
5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879633
5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879317
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879261
N-(2-methylphenyl)-5-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375893
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967
N-(3-chlorophenyl)-5-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375975

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46375879) is 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(C2CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)s1.
What is the InChIKey of 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WIWRFYHHUZIEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c1-13-5-2-3-7-18(13)26-19(30)21-28-27-20(32-21)14-6-4-10-29(12-14)22(31)25-15-8-9-17(24)16(23)11-15/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,25,31)(H,26,30).
What are the key properties of 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46375879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).