4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C23H24ClFN4O3S — CID 59152229

About 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 59152229) has the molecular formula C23H24ClFN4O3S and a molecular weight of 490.99 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 59152229
• Molecular Formula: C23H24ClFN4O3S
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.12
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• SMILES: CONC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1
• InChI: InChI=1S/C23H24ClFN4O3S/c1-31-29-21(30)23(14-15-4-2-7-19(27-15)28-22-26-12-13-33-22)10-8-16(9-11-23)32-18-6-3-5-17(24)20(18)25/h2-7,12-13,16H,8-11,14H2,1H3,(H,29,30)(H,26,27,28)
• InChIKey: ZWRIWNSRFLBBOD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 59152229) is 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is CONC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1.

What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is ZWRIWNSRFLBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S/c1-31-29-21(30)23(14-15-4-2-7-19(27-15)28-22-26-12-13-33-22)10-8-16(9-11-23)32-18-6-3-5-17(24)20(18)25/h2-7,12-13,16H,8-11,14H2,1H3,(H,29,30)(H,26,27,28).

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).