(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C29H38N6O3S — CID 59293680

About (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 59293680) has the molecular formula C29H38N6O3S and a molecular weight of 550.73 g/mol. Its IUPAC name is (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 59293680
• Molecular Formula: C29H38N6O3S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.27
• IUPAC Name: (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)c2ccc(OCCCN(C)C)cc2)c1
• InChI: InChI=1S/C29H38N6O3S/c1-19-25(39-27(32-19)33-28(37)35-16-6-8-23(35)26(30)36)20-13-14-31-24(18-20)29(2,3)21-9-11-22(12-10-21)38-17-7-15-34(4)5/h9-14,18,23H,6-8,15-17H2,1-5H3,(H2,30,36)(H,32,33,37)/t23-/m0/s1
• InChIKey: CULCPVIOTRBVDO-QHCPKHFHSA-N
• XLogP: 4.65
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 59293680) is (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)c2ccc(OCCCN(C)C)cc2)c1.

What is the InChIKey of (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is CULCPVIOTRBVDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N6O3S/c1-19-25(39-27(32-19)33-28(37)35-16-6-8-23(35)26(30)36)20-13-14-31-24(18-20)29(2,3)21-9-11-22(12-10-21)38-17-7-15-34(4)5/h9-14,18,23H,6-8,15-17H2,1-5H3,(H2,30,36)(H,32,33,37)/t23-/m0/s1.

What are the key properties of (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 550.73 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).