3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide

C23H29N3O4S — CID 70858283

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide (PubChem CID 70858283) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
• PubChem CID: 70858283
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3ccc(S(C)(C)C)cc3)cc(O[C@@H](C)CO)c2)n[nH]1
• InChI: InChI=1S/C23H29N3O4S/c1-15-10-22(26-25-15)24-23(28)17-11-19(29-16(2)14-27)13-20(12-17)30-18-6-8-21(9-7-18)31(3,4)5/h6-13,16,27H,14H2,1-5H3,(H2,24,25,26,28)/t16-/m0/s1
• InChIKey: AWXYIFQDXLNPSL-INIZCTEOSA-N
• XLogP: 4.58
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?

The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide (CID 70858283) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide.

What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?

The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide is Cc1cc(NC(=O)c2cc(Oc3ccc(S(C)(C)C)cc3)cc(O[C@@H](C)CO)c2)n[nH]1.

What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?

The InChIKey is AWXYIFQDXLNPSL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-10-22(26-25-15)24-23(28)17-11-19(29-16(2)14-27)13-20(12-17)30-18-6-8-21(9-7-18)31(3,4)5/h6-13,16,27H,14H2,1-5H3,(H2,24,25,26,28)/t16-/m0/s1.

What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide has a molecular weight of 443.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide is sourced from PubChem (CID 70858283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).