3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide

C31H33N3O6S — CID 87349662

About 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide

3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87349662) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 87349662
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(CCc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C31H33N3O6S/c1-20(19-37-2)40-28-14-22(13-23(17-28)30(36)34-31-32-11-12-41-31)6-5-21-7-9-25(10-8-21)33-29(35)24-15-26(38-3)18-27(16-24)39-4/h7-18,20H,5-6,19H2,1-4H3,(H,33,35)(H,32,34,36)/t20-/m0/s1
• InChIKey: WWAZWNQCUSMVRC-FQEVSTJZSA-N
• XLogP: 5.86
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide (CID 87349662) is 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide is COC[C@H](C)Oc1cc(CCc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is WWAZWNQCUSMVRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-20(19-37-2)40-28-14-22(13-23(17-28)30(36)34-31-32-11-12-41-31)6-5-21-7-9-25(10-8-21)33-29(35)24-15-26(38-3)18-27(16-24)39-4/h7-18,20H,5-6,19H2,1-4H3,(H,33,35)(H,32,34,36)/t20-/m0/s1.

What are the key properties of 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 575.69 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87349662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).