4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide

C24H27F2N5O4S — CID 10301578

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide (PubChem CID 10301578) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
• PubChem CID: 10301578
• Molecular Formula: C24H27F2N5O4S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.18
• IUPAC Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
• SMILES: Nc1nc(Nc2ccc(C(=O)NCCCN(CCO)CCO)cc2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H27F2N5O4S/c25-17-3-1-4-18(26)19(17)20(34)21-22(27)30-24(36-21)29-16-7-5-15(6-8-16)23(35)28-9-2-10-31(11-13-32)12-14-33/h1,3-8,32-33H,2,9-14,27H2,(H,28,35)(H,29,30)
• InChIKey: OSHIPWLMGMJFBQ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 140.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide?

The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide (CID 10301578) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide.

What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide?

The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide is Nc1nc(Nc2ccc(C(=O)NCCCN(CCO)CCO)cc2)sc1C(=O)c1c(F)cccc1F.

What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide?

The InChIKey is OSHIPWLMGMJFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4S/c25-17-3-1-4-18(26)19(17)20(34)21-22(27)30-24(36-21)29-16-7-5-15(6-8-16)23(35)28-9-2-10-31(11-13-32)12-14-33/h1,3-8,32-33H,2,9-14,27H2,(H,28,35)(H,29,30).

What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide?

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide has a molecular weight of 519.57 g/mol, XLogP of 2.38, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide is sourced from PubChem (CID 10301578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).