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

C21H20BrN5O2S — CID 92879743

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

5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879743) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92879743
• Molecular Formula: C21H20BrN5O2S
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.05
• IUPAC Name: 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccccc3Br)C2)s1
• InChI: InChI=1S/C21H20BrN5O2S/c22-16-10-4-5-11-17(16)24-21(29)27-12-6-7-14(13-27)19-25-26-20(30-19)18(28)23-15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2,(H,23,28)(H,24,29)/t14-/m0/s1
• InChIKey: WBEHQFKLPYIWGJ-AWEZNQCLSA-N
• XLogP: 4.96
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 92879743) is 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccccc3Br)C2)s1.

What is the InChIKey of 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is WBEHQFKLPYIWGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c22-16-10-4-5-11-17(16)24-21(29)27-12-6-7-14(13-27)19-25-26-20(30-19)18(28)23-15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2,(H,23,28)(H,24,29)/t14-/m0/s1.

What are the key properties of 5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

5-[(3S)-1-[(2-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 4.96, 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-bromophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).