N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

C22H28BrN5O3S — CID 17224515

About N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (PubChem CID 17224515) has the molecular formula C22H28BrN5O3S and a molecular weight of 522.47 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
• PubChem CID: 17224515
• Molecular Formula: C22H28BrN5O3S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCC(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)CC1
• InChI: InChI=1S/C22H28BrN5O3S/c1-22(2,3)20(31)28-11-8-14(9-12-28)19(30)25-21-27-26-17(32-21)7-10-24-18(29)15-5-4-6-16(23)13-15/h4-6,13-14H,7-12H2,1-3H3,(H,24,29)(H,25,27,30)
• InChIKey: FCTLMQQMLDWTCI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?

The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (CID 17224515) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?

The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCC(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)CC1.

What is the InChIKey of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?

The InChIKey is FCTLMQQMLDWTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O3S/c1-22(2,3)20(31)28-11-8-14(9-12-28)19(30)25-21-27-26-17(32-21)7-10-24-18(29)15-5-4-6-16(23)13-15/h4-6,13-14H,7-12H2,1-3H3,(H,24,29)(H,25,27,30).

What are the key properties of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide has a molecular weight of 522.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 17224515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).