(2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide

C25H24N4O2 — CID 93016152

About (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 93016152) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
• PubChem CID: 93016152
• Molecular Formula: C25H24N4O2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.19
• IUPAC Name: (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
• SMILES: CCc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4cccnc4)ccc3o2)cc1
• InChI: InChI=1S/C25H24N4O2/c1-2-17-7-10-20(11-8-17)27-25(30)29-14-4-6-22(29)24-28-21-15-18(9-12-23(21)31-24)19-5-3-13-26-16-19/h3,5,7-13,15-16,22H,2,4,6,14H2,1H3,(H,27,30)/t22-/m0/s1
• InChIKey: VUMDPZRYMYQOJR-QFIPXVFZSA-N
• XLogP: 5.82
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide (CID 93016152) is (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide is CCc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4cccnc4)ccc3o2)cc1.

What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

The InChIKey is VUMDPZRYMYQOJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-17-7-10-20(11-8-17)27-25(30)29-14-4-6-22(29)24-28-21-15-18(9-12-23(21)31-24)19-5-3-13-26-16-19/h3,5,7-13,15-16,22H,2,4,6,14H2,1H3,(H,27,30)/t22-/m0/s1.

What are the key properties of (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide?

(2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-ethylphenyl)-2-(5-pyridin-3-yl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).