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

C16H13BrN4O2S2 — CID 17193145

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

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 17193145) has the molecular formula C16H13BrN4O2S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 17193145
• Molecular Formula: C16H13BrN4O2S2
• Molecular Weight: 437.34 g/mol
• Exact Mass: 435.97
• IUPAC Name: N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(NCCc1nnc(NC(=O)c2cccs2)s1)c1cccc(Br)c1
• InChI: InChI=1S/C16H13BrN4O2S2/c17-11-4-1-3-10(9-11)14(22)18-7-6-13-20-21-16(25-13)19-15(23)12-5-2-8-24-12/h1-5,8-9H,6-7H2,(H,18,22)(H,19,21,23)
• InChIKey: IQOMLIRQWBJKLL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.34
LogP ≤ 5	3.59
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]thiophene-2-carboxamide?

The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 17193145) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(NCCc1nnc(NC(=O)c2cccs2)s1)c1cccc(Br)c1.

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

The InChIKey is IQOMLIRQWBJKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2S2/c17-11-4-1-3-10(9-11)14(22)18-7-6-13-20-21-16(25-13)19-15(23)12-5-2-8-24-12/h1-5,8-9H,6-7H2,(H,18,22)(H,19,21,23).

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

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 437.34 g/mol, XLogP of 3.59, 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]thiophene-2-carboxamide is sourced from PubChem (CID 17193145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).