5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate

C22H26FN3O4S — CID 67783444

About 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate

5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate (PubChem CID 67783444) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate.

Molecular Properties

• Compound Name: 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate
• PubChem CID: 67783444
• Molecular Formula: C22H26FN3O4S
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.16
• IUPAC Name: 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate
• SMILES: Cc1cc(C(N)=O)sc1C(=O)CCCN1CCC(c2noc3cc(F)ccc23)CC1.O
• InChI: InChI=1S/C22H24FN3O3S.H2O/c1-13-11-19(22(24)28)30-21(13)17(27)3-2-8-26-9-6-14(7-10-26)20-16-5-4-15(23)12-18(16)29-25-20;/h4-5,11-12,14H,2-3,6-10H2,1H3,(H2,24,28);1H2
• InChIKey: JWMPUBUYWRMMOO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate?

The IUPAC name of 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate (CID 67783444) is 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate.

What is the SMILES notation for 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate?

The canonical SMILES for 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate is Cc1cc(C(N)=O)sc1C(=O)CCCN1CCC(c2noc3cc(F)ccc23)CC1.O.

What is the InChIKey of 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate?

The InChIKey is JWMPUBUYWRMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S.H2O/c1-13-11-19(22(24)28)30-21(13)17(27)3-2-8-26-9-6-14(7-10-26)20-16-5-4-15(23)12-18(16)29-25-20;/h4-5,11-12,14H,2-3,6-10H2,1H3,(H2,24,28);1H2.

What are the key properties of 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate?

5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate has a molecular weight of 447.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate is sourced from PubChem (CID 67783444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).