4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

C25H26ClN3O3S — CID 60617387

About 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 60617387) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
• PubChem CID: 60617387
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
• SMILES: Cc1nc(COc2cccc(/C=C/C(=O)Nc3cc(C(=O)N(C)C(C)C)ccc3Cl)c2)cs1
• InChI: InChI=1S/C25H26ClN3O3S/c1-16(2)29(4)25(31)19-9-10-22(26)23(13-19)28-24(30)11-8-18-6-5-7-21(12-18)32-14-20-15-33-17(3)27-20/h5-13,15-16H,14H2,1-4H3,(H,28,30)/b11-8+
• InChIKey: SWSMTYCQDJWDRA-DHZHZOJOSA-N
• XLogP: 5.82
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?

The IUPAC name of 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (CID 60617387) is 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is Cc1nc(COc2cccc(/C=C/C(=O)Nc3cc(C(=O)N(C)C(C)C)ccc3Cl)c2)cs1.

What is the InChIKey of 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?

The InChIKey is SWSMTYCQDJWDRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-16(2)29(4)25(31)19-9-10-22(26)23(13-19)28-24(30)11-8-18-6-5-7-21(12-18)32-14-20-15-33-17(3)27-20/h5-13,15-16H,14H2,1-4H3,(H,28,30)/b11-8+.

What are the key properties of 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?

4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 484.02 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-methyl-3-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 60617387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).