[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C27H29N5O3S — CID 67515215

About [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 67515215) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 67515215
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCC2c2nc(C)cs2)cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)c1
• InChI: InChI=1S/C27H29N5O3S/c1-17-16-36-24(29-17)22-10-7-11-32(22)25(33)20-12-19(13-21(14-20)34-3)23-30-31-26(35-23)27(2,28)15-18-8-5-4-6-9-18/h4-6,8-9,12-14,16,22H,7,10-11,15,28H2,1-3H3
• InChIKey: HPRBSTCPUBGUJL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 67515215) is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2c2nc(C)cs2)cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)c1.

What is the InChIKey of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is HPRBSTCPUBGUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-17-16-36-24(29-17)22-10-7-11-32(22)25(33)20-12-19(13-21(14-20)34-3)23-30-31-26(35-23)27(2,28)15-18-8-5-4-6-9-18/h4-6,8-9,12-14,16,22H,7,10-11,15,28H2,1-3H3.

What are the key properties of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 503.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-methoxyphenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67515215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).