3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C23H23N5O3S — CID 95830391

About 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830391) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 95830391
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1onc(C(=O)N2CCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)c1Cn1cccn1
• InChI: InChI=1S/C23H23N5O3S/c1-14-18(13-27-10-5-9-25-27)20(26-31-14)23(30)28-11-4-6-15(28)12-17-16-7-2-3-8-19(16)32-21(17)22(24)29/h2-3,5,7-10,15H,4,6,11-13H2,1H3,(H2,24,29)/t15-/m0/s1
• InChIKey: WOJAVMZEXGSFAI-HNNXBMFYSA-N
• XLogP: 3.39
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830391) is 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is Cc1onc(C(=O)N2CCC[C@H]2Cc2c(C(N)=O)sc3ccccc23)c1Cn1cccn1.

What is the InChIKey of 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is WOJAVMZEXGSFAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-18(13-27-10-5-9-25-27)20(26-31-14)23(30)28-11-4-6-15(28)12-17-16-7-2-3-8-19(16)32-21(17)22(24)29/h2-3,5,7-10,15H,4,6,11-13H2,1H3,(H2,24,29)/t15-/m0/s1.

What are the key properties of 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).