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

C22H21FN4O2S — CID 50817252

IUPACN-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-14-7-9-15(10-8-14)22(29)27-11-3-4-16(13-27)20-25-26-21(30-20)19(28)24-18-6-2-5-17(23)12-18/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,24,28)
InChIKeyLKDLGQSJJUKNPC-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.26
Rot. Bonds4

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

N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50817252) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50817252
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-14-7-9-15(10-8-14)22(29)27-11-3-4-16(13-27)20-25-26-21(30-20)19(28)24-18-6-2-5-17(23)12-18/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,24,28)
InChIKeyLKDLGQSJJUKNPC-UHFFFAOYSA-N
XLogP4.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088556
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817188
5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088520
N-(4-fluorophenyl)-5-[(3S)-1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879261
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-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879627
5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879633
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50817252) is N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LKDLGQSJJUKNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14-7-9-15(10-8-14)22(29)27-11-3-4-16(13-27)20-25-26-21(30-20)19(28)24-18-6-2-5-17(23)12-18/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,24,28).
What are the key properties of N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50817252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).