1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C24H29ClFN5OS — CID 146401194

About 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine

1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 146401194) has the molecular formula C24H29ClFN5OS and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• PubChem CID: 146401194
• Molecular Formula: C24H29ClFN5OS
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
• SMILES: COCCNC1CCC(N)(c2cc(-c3csc(NCc4ccc(F)cc4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C24H29ClFN5OS/c1-32-11-10-28-18-6-8-24(27,9-7-18)22-12-19(20(25)14-29-22)21-15-33-23(31-21)30-13-16-2-4-17(26)5-3-16/h2-5,12,14-15,18,28H,6-11,13,27H2,1H3,(H,30,31)
• InChIKey: WHMYTHVSJOBXJS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The IUPAC name of 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 146401194) is 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

What is the SMILES notation for 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(N)(c2cc(-c3csc(NCc4ccc(F)cc4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

The InChIKey is WHMYTHVSJOBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5OS/c1-32-11-10-28-18-6-8-24(27,9-7-18)22-12-19(20(25)14-29-22)21-15-33-23(31-21)30-13-16-2-4-17(26)5-3-16/h2-5,12,14-15,18,28H,6-11,13,27H2,1H3,(H,30,31).

What are the key properties of 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?

1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 490.05 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 146401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).