5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C27H31ClN4O2 — CID 51699204

About 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 51699204) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 51699204
• Molecular Formula: C27H31ClN4O2
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• SMILES: CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCC2)cc1
• InChI: InChI=1S/C27H31ClN4O2/c1-27(2,3)20-8-6-19(7-9-20)24(32-14-4-5-15-32)17-30-26-23(16-29)31-25(34-26)18-33-22-12-10-21(28)11-13-22/h6-13,24,30H,4-5,14-15,17-18H2,1-3H3/t24-/m1/s1
• InChIKey: TZEBUTLCUPGKJM-XMMPIXPASA-N
• XLogP: 6.33
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 51699204) is 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is CC(C)(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCC2)cc1.

What is the InChIKey of 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is TZEBUTLCUPGKJM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-27(2,3)20-8-6-19(7-9-20)24(32-14-4-5-15-32)17-30-26-23(16-29)31-25(34-26)18-33-22-12-10-21(28)11-13-22/h6-13,24,30H,4-5,14-15,17-18H2,1-3H3/t24-/m1/s1.

What are the key properties of 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 479.02 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).