7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C26H26N4O2 — CID 68584980

About 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584980) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• PubChem CID: 68584980
• Molecular Formula: C26H26N4O2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.21
• IUPAC Name: 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• SMILES: Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(Cc3ccco3)nc2c1C#N
• InChI: InChI=1S/C26H26N4O2/c1-17-21(15-27)24-26(32-22(28-24)14-20-10-7-13-31-20)25(23(17)18-8-5-4-6-9-18)30-12-11-19(16-30)29(2)3/h4-10,13,19H,11-12,14,16H2,1-3H3/t19-/m0/s1
• InChIKey: JLMRVXXBVWYPSG-IBGZPJMESA-N
• XLogP: 5.00
• TPSA: 69.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68584980) is 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

What is the SMILES notation for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The canonical SMILES for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(Cc3ccco3)nc2c1C#N.

What is the InChIKey of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The InChIKey is JLMRVXXBVWYPSG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N4O2/c1-17-21(15-27)24-26(32-22(28-24)14-20-10-7-13-31-20)25(23(17)18-8-5-4-6-9-18)30-12-11-19(16-30)29(2)3/h4-10,13,19H,11-12,14,16H2,1-3H3/t19-/m0/s1.

What are the key properties of 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).