4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide

C27H32N2O2S — CID 44527275

About 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide

4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 44527275) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 44527275
• Molecular Formula: C27H32N2O2S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.22
• IUPAC Name: 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1cccc(-c2csc(C(=O)NCC3CCN(Cc4ccc(C(C)C)cc4)C3)c2)c1
• InChI: InChI=1S/C27H32N2O2S/c1-19(2)22-9-7-20(8-10-22)16-29-12-11-21(17-29)15-28-27(30)26-14-24(18-32-26)23-5-4-6-25(13-23)31-3/h4-10,13-14,18-19,21H,11-12,15-17H2,1-3H3,(H,28,30)
• InChIKey: PVIYXJOTFNUKQR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (CID 44527275) is 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is COc1cccc(-c2csc(C(=O)NCC3CCN(Cc4ccc(C(C)C)cc4)C3)c2)c1.

What is the InChIKey of 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is PVIYXJOTFNUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-19(2)22-9-7-20(8-10-22)16-29-12-11-21(17-29)15-28-27(30)26-14-24(18-32-26)23-5-4-6-25(13-23)31-3/h4-10,13-14,18-19,21H,11-12,15-17H2,1-3H3,(H,28,30).

What are the key properties of 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?

4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 448.63 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44527275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).