5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

C29H33N3O4S — CID 174238369

About 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 174238369) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 174238369
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)s2)c1
• InChI: InChI=1S/C29H33N3O4S/c1-18-8-9-22(36-24-15-30-16-24)14-25(18)28(33)32-19(2)20-5-3-6-21(13-20)26-10-11-27(37-26)29(34)31-17-23-7-4-12-35-23/h3,5-6,8-11,13-14,19,23-24,30H,4,7,12,15-17H2,1-2H3,(H,31,34)(H,32,33)/t19?,23-/m1/s1
• InChIKey: PWBJRYWLCPWGBB-LEQGEALCSA-N
• XLogP: 4.47
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (CID 174238369) is 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)s2)c1.

What is the InChIKey of 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is PWBJRYWLCPWGBB-LEQGEALCSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-18-8-9-22(36-24-15-30-16-24)14-25(18)28(33)32-19(2)20-5-3-6-21(13-20)26-10-11-27(37-26)29(34)31-17-23-7-4-12-35-23/h3,5-6,8-11,13-14,19,23-24,30H,4,7,12,15-17H2,1-2H3,(H,31,34)(H,32,33)/t19?,23-/m1/s1.

What are the key properties of 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 174238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).