N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C22H27FN6O3S — CID 50787215

IUPACN-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)s1
InChIInChI=1S/C22H27FN6O3S/c23-16-5-7-17(8-6-16)25-19(31)20-26-27-21(33-20)22(32)29-12-3-4-15(14-29)18(30)24-9-13-28-10-1-2-11-28/h5-8,15H,1-4,9-14H2,(H,24,30)(H,25,31)
InChIKeyAOMHHTVYIRIWPX-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.99
Rot. Bonds7

About N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50787215) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50787215
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC NameN-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)s1
InChIInChI=1S/C22H27FN6O3S/c23-16-5-7-17(8-6-16)25-19(31)20-26-27-21(33-20)22(32)29-12-3-4-15(14-29)18(30)24-9-13-28-10-1-2-11-28/h5-8,15H,1-4,9-14H2,(H,24,30)(H,25,31)
InChIKeyAOMHHTVYIRIWPX-UHFFFAOYSA-N
XLogP1.99
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-5-[(3S)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890470
N-(4-methoxyphenyl)-5-[(3R)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890785
5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890696
N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871514
N-(4-fluorophenyl)-5-[(3R)-3-[(2-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890455
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871601
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544
N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890761
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
5-[(3S)-3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890734

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 50787215) is N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCCC(C(=O)NCCN3CCCC3)C2)s1.
What is the InChIKey of N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AOMHHTVYIRIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c23-16-5-7-17(8-6-16)25-19(31)20-26-27-21(33-20)22(32)29-12-3-4-15(14-29)18(30)24-9-13-28-10-1-2-11-28/h5-8,15H,1-4,9-14H2,(H,24,30)(H,25,31).
What are the key properties of N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50787215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).