N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C25H28N4O3S — CID 46332729

About N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332729) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332729
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1cc(C)cc(OCc2nnc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)s2)c1
• InChI: InChI=1S/C25H28N4O3S/c1-17-13-18(2)15-21(14-17)32-16-22-27-28-24(33-22)23(30)26-20-9-7-19(8-10-20)25(31)29-11-5-3-4-6-12-29/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,30)
• InChIKey: XEXQTTHEBAVPRZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332729) is N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(OCc2nnc(C(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)s2)c1.

What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XEXQTTHEBAVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-13-18(2)15-21(14-17)32-16-22-27-28-24(33-22)23(30)26-20-9-7-19(8-10-20)25(31)29-11-5-3-4-6-12-29/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,30).

What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).