(2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C30H38N6O4S2 — CID 166950717

About (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166950717) has the molecular formula C30H38N6O4S2 and a molecular weight of 610.81 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166950717
• Molecular Formula: C30H38N6O4S2
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.24
• IUPAC Name: (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CC(c3ncc(-c4ccc(CNC(O)CCN5CCOCC5)cc4)s3)C2)s1)[C@@H]1CCCN1
• InChI: InChI=1S/C30H38N6O4S2/c37-26(9-11-35-12-14-40-15-13-35)32-16-20-3-5-21(6-4-20)25-17-33-29(42-25)22-18-36(19-22)30(39)24-7-8-27(41-24)34-28(38)23-2-1-10-31-23/h3-8,17,22-23,26,31-32,37H,1-2,9-16,18-19H2,(H,34,38)/t23-,26?/m0/s1
• InChIKey: GWOYGICIGXZMIX-ZZHFZYNASA-N
• XLogP: 2.93
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 166950717) is (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(c3ncc(-c4ccc(CNC(O)CCN5CCOCC5)cc4)s3)C2)s1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GWOYGICIGXZMIX-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H38N6O4S2/c37-26(9-11-35-12-14-40-15-13-35)32-16-20-3-5-21(6-4-20)25-17-33-29(42-25)22-18-36(19-22)30(39)24-7-8-27(41-24)34-28(38)23-2-1-10-31-23/h3-8,17,22-23,26,31-32,37H,1-2,9-16,18-19H2,(H,34,38)/t23-,26?/m0/s1.

What are the key properties of (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 610.81 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-[[(1-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166950717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).