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

C30H37N5O3S2 — CID 166950686

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

(2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166950686) has the molecular formula C30H37N5O3S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)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-[[(2-cyclopentyl-1-hydroxyethyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166950686
• Molecular Formula: C30H37N5O3S2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.23
• IUPAC Name: (2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)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)CC5CCCC5)cc4)s3)C2)s1)[C@@H]1CCCN1
• InChI: InChI=1S/C30H37N5O3S2/c36-26(14-19-4-1-2-5-19)32-15-20-7-9-21(10-8-20)25-16-33-29(40-25)22-17-35(18-22)30(38)24-11-12-27(39-24)34-28(37)23-6-3-13-31-23/h7-12,16,19,22-23,26,31-32,36H,1-6,13-15,17-18H2,(H,34,37)/t23-,26?/m0/s1
• InChIKey: FNCZKLDZURAFCE-ZZHFZYNASA-N
• XLogP: 4.79
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2-cyclopentyl-1-hydroxyethyl)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-[[(2-cyclopentyl-1-hydroxyethyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 166950686) is (2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)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-[[(2-cyclopentyl-1-hydroxyethyl)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-[[(2-cyclopentyl-1-hydroxyethyl)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)CC5CCCC5)cc4)s3)C2)s1)[C@@H]1CCCN1.

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

The InChIKey is FNCZKLDZURAFCE-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H37N5O3S2/c36-26(14-19-4-1-2-5-19)32-15-20-7-9-21(10-8-20)25-16-33-29(40-25)22-17-35(18-22)30(38)24-11-12-27(39-24)34-28(37)23-6-3-13-31-23/h7-12,16,19,22-23,26,31-32,36H,1-6,13-15,17-18H2,(H,34,37)/t23-,26?/m0/s1.

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

(2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 579.79 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[4-[[(2-cyclopentyl-1-hydroxyethyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).