3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride

C32H37ClF2N6O4S2 — CID 155011869

About 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride

3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride (PubChem CID 155011869) has the molecular formula C32H37ClF2N6O4S2 and a molecular weight of 707.27 g/mol. Its IUPAC name is 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride
• PubChem CID: 155011869
• Molecular Formula: C32H37ClF2N6O4S2
• Molecular Weight: 707.27 g/mol
• Exact Mass: 706.20
• IUPAC Name: 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(C(N)CC(=O)NCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)cc1.Cl
• InChI: InChI=1S/C32H36F2N6O4S2.ClH/c1-20-31(46-19-38-20)22-6-4-21(5-7-22)25(35)16-27(41)36-10-2-3-11-37-28(42)17-44-30-23(8-9-24(33)29(30)34)26-18-45-32(39-26)40-12-14-43-15-13-40;/h4-9,18-19,25H,2-3,10-17,35H2,1H3,(H,36,41)(H,37,42);1H
• InChIKey: UWXDGCHJZTZRGN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.27
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride?

The IUPAC name of 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride (CID 155011869) is 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride.

What is the SMILES notation for 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride?

The canonical SMILES for 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride is Cc1ncsc1-c1ccc(C(N)CC(=O)NCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)cc1.Cl.

What is the InChIKey of 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride?

The InChIKey is UWXDGCHJZTZRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4S2.ClH/c1-20-31(46-19-38-20)22-6-4-21(5-7-22)25(35)16-27(41)36-10-2-3-11-37-28(42)17-44-30-23(8-9-24(33)29(30)34)26-18-45-32(39-26)40-12-14-43-15-13-40;/h4-9,18-19,25H,2-3,10-17,35H2,1H3,(H,36,41)(H,37,42);1H.

What are the key properties of 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride?

3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride has a molecular weight of 707.27 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 155011869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).