2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide

C24H22ClN3O3S — CID 55805405

About 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide

2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide (PubChem CID 55805405) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide
• PubChem CID: 55805405
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide
• SMILES: Cc1nc(COc2cccc(C=CC(=O)Nc3ccc(C(=O)NC4CC4)c(Cl)c3)c2)cs1
• InChI: InChI=1S/C24H22ClN3O3S/c1-15-26-19(14-32-15)13-31-20-4-2-3-16(11-20)5-10-23(29)27-18-8-9-21(22(25)12-18)24(30)28-17-6-7-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,27,29)(H,28,30)
• InChIKey: HUKZFMOZKDICEX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide (CID 55805405) is 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide is Cc1nc(COc2cccc(C=CC(=O)Nc3ccc(C(=O)NC4CC4)c(Cl)c3)c2)cs1.

What is the InChIKey of 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide?

The InChIKey is HUKZFMOZKDICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-15-26-19(14-32-15)13-31-20-4-2-3-16(11-20)5-10-23(29)27-18-8-9-21(22(25)12-18)24(30)28-17-6-7-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,27,29)(H,28,30).

What are the key properties of 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide?

2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide has a molecular weight of 467.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide is sourced from PubChem (CID 55805405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).