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

C21H18ClFN4O2S — CID 20971159

IUPACN-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc(C2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C21H18ClFN4O2S/c22-14-4-3-5-15(12-14)24-18(28)20-26-25-19(30-20)13-8-10-27(11-9-13)21(29)16-6-1-2-7-17(16)23/h1-7,12-13H,8-11H2,(H,24,28)
InChIKeyGLEUSHQUKUYOOW-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.60
Rot. Bonds4

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

N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 20971159) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID20971159
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC NameN-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc(C2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C21H18ClFN4O2S/c22-14-4-3-5-15(12-14)24-18(28)20-26-25-19(30-20)13-8-10-27(11-9-13)21(29)16-6-1-2-7-17(16)23/h1-7,12-13H,8-11H2,(H,24,28)
InChIKeyGLEUSHQUKUYOOW-UHFFFAOYSA-N
XLogP4.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971150
5-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376400
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
N-(3-chlorophenyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816521
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
N-(3-chlorophenyl)-5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971216
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169
N-(3-chlorophenyl)-5-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818702
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610
5-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971171

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 20971159) is N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc(C2CCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GLEUSHQUKUYOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c22-14-4-3-5-15(12-14)24-18(28)20-26-25-19(30-20)13-8-10-27(11-9-13)21(29)16-6-1-2-7-17(16)23/h1-7,12-13H,8-11H2,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 20971159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).