6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H24Cl2FN5O4S — CID 155717063

About 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155717063) has the molecular formula C25H24Cl2FN5O4S and a molecular weight of 580.47 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 155717063
• Molecular Formula: C25H24Cl2FN5O4S
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.09
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: C=C(CCNC(=O)C1CN(Sc2cn(C)cn2)c2cc(Cl)ccc2O1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C25H24Cl2FN5O4S/c1-15(31-23(34)13-36-17-4-5-18(27)19(28)10-17)7-8-29-25(35)22-11-33(38-24-12-32(2)14-30-24)20-9-16(26)3-6-21(20)37-22/h3-6,9-10,12,14,22H,1,7-8,11,13H2,2H3,(H,29,35)(H,31,34)
• InChIKey: HREYEWJCOLXUAG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155717063) is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CCNC(=O)C1CN(Sc2cn(C)cn2)c2cc(Cl)ccc2O1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is HREYEWJCOLXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O4S/c1-15(31-23(34)13-36-17-4-5-18(27)19(28)10-17)7-8-29-25(35)22-11-33(38-24-12-32(2)14-30-24)20-9-16(26)3-6-21(20)37-22/h3-6,9-10,12,14,22H,1,7-8,11,13H2,2H3,(H,29,35)(H,31,34).

What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 580.47 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155717063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).