2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol

C26H25FN6O2S — CID 141479513

About 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol

2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol (PubChem CID 141479513) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol
• PubChem CID: 141479513
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol
• SMILES: CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1cnc(-c2ccc(F)c(OCCO)c2)[nH]1
• InChI: InChI=1S/C26H25FN6O2S/c1-15(2)31-21-11-25(32-17-4-6-20-24(10-17)36-14-30-20)28-12-18(21)22-13-29-26(33-22)16-3-5-19(27)23(9-16)35-8-7-34/h3-6,9-15,34H,7-8H2,1-2H3,(H,29,33)(H2,28,31,32)
• InChIKey: DJRDJVAKRWELED-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 107.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol?

The IUPAC name of 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol (CID 141479513) is 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol.

What is the SMILES notation for 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol?

The canonical SMILES for 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1cnc(-c2ccc(F)c(OCCO)c2)[nH]1.

What is the InChIKey of 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol?

The InChIKey is DJRDJVAKRWELED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-15(2)31-21-11-25(32-17-4-6-20-24(10-17)36-14-30-20)28-12-18(21)22-13-29-26(33-22)16-3-5-19(27)23(9-16)35-8-7-34/h3-6,9-15,34H,7-8H2,1-2H3,(H,29,33)(H2,28,31,32).

What are the key properties of 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol?

2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol has a molecular weight of 504.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-fluorophenoxy]ethanol is sourced from PubChem (CID 141479513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).