5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

C18H22BrN5O2S — CID 45153888

About 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (PubChem CID 45153888) has the molecular formula C18H22BrN5O2S and a molecular weight of 452.38 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
• PubChem CID: 45153888
• Molecular Formula: C18H22BrN5O2S
• Molecular Weight: 452.38 g/mol
• Exact Mass: 451.07
• IUPAC Name: 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
• SMILES: CCCCC(CC)c1nnc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)s1
• InChI: InChI=1S/C18H22BrN5O2S/c1-3-5-6-12(4-2)17-22-23-18(27-17)21-16(25)15-8-7-14(26-15)11-24-10-13(19)9-20-24/h7-10,12H,3-6,11H2,1-2H3,(H,21,23,25)
• InChIKey: MDMUSVLDQRPPKH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (CID 45153888) is 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is CCCCC(CC)c1nnc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)s1.

What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The InChIKey is MDMUSVLDQRPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2S/c1-3-5-6-12(4-2)17-22-23-18(27-17)21-16(25)15-8-7-14(26-15)11-24-10-13(19)9-20-24/h7-10,12H,3-6,11H2,1-2H3,(H,21,23,25).

What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide has a molecular weight of 452.38 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 45153888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).