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

C21H18Cl2FN5O2S — CID 92879317

IUPAC5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3cc(Cl)ccc3Cl)C2)s1
InChIInChI=1S/C21H18Cl2FN5O2S/c22-13-3-8-16(23)17(10-13)26-21(31)29-9-1-2-12(11-29)19-27-28-20(32-19)18(30)25-15-6-4-14(24)5-7-15/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31)/t12-/m0/s1
InChIKeyYKTJZYKJLPQVMU-LBPRGKRZSA-N
MW494.38 g/mol
LogP5.65
Rot. Bonds4

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

5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879317) has the molecular formula C21H18Cl2FN5O2S and a molecular weight of 494.38 g/mol. Its IUPAC name is 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID92879317
Molecular FormulaC21H18Cl2FN5O2S
Molecular Weight494.38 g/mol
Exact Mass493.05
IUPAC Name5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3cc(Cl)ccc3Cl)C2)s1
InChIInChI=1S/C21H18Cl2FN5O2S/c22-13-3-8-16(23)17(10-13)26-21(31)29-9-1-2-12(11-29)19-27-28-20(32-19)18(30)25-15-6-4-14(24)5-7-15/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31)/t12-/m0/s1
InChIKeyYKTJZYKJLPQVMU-LBPRGKRZSA-N
XLogP5.65
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92879317) is 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3cc(Cl)ccc3Cl)C2)s1.
What is the InChIKey of 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YKTJZYKJLPQVMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O2S/c22-13-3-8-16(23)17(10-13)26-21(31)29-9-1-2-12(11-29)19-27-28-20(32-19)18(30)25-15-6-4-14(24)5-7-15/h3-8,10,12H,1-2,9,11H2,(H,25,30)(H,26,31)/t12-/m0/s1.
What are the key properties of 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[(2,5-dichlorophenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).