5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide

C30H28N2O3S — CID 19450435

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 19450435) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 19450435
• Molecular Formula: C30H28N2O3S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.18
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)o2)cc1
• InChI: InChI=1S/C30H28N2O3S/c1-4-20(3)21-8-12-24(13-9-21)34-18-25-14-16-27(35-25)29(33)31-23-10-6-22(7-11-23)30-32-26-15-5-19(2)17-28(26)36-30/h5-17,20H,4,18H2,1-3H3,(H,31,33)
• InChIKey: XMBOLQVZLUXECD-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide (CID 19450435) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)o2)cc1.

What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The InChIKey is XMBOLQVZLUXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-4-20(3)21-8-12-24(13-9-21)34-18-25-14-16-27(35-25)29(33)31-23-10-6-22(7-11-23)30-32-26-15-5-19(2)17-28(26)36-30/h5-17,20H,4,18H2,1-3H3,(H,31,33).

What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19450435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).