(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C₂₄H₂₃FN₄OS — CID 122172904

About (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 122172904) has the molecular formula C₂₄H₂₃FN₄OS and a molecular weight of 434.54 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• PubChem CID: 122172904
• Molecular Formula: C₂₄H₂₃FN₄OS
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.16
• IUPAC Name: (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• SMILES: COc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)/t19-/m1/s1
• InChIKey: UCGDOBMXNQTSSO-LJQANCHMSA-N
• XLogP: 6.00
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?

The IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 122172904) is (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

What is the SMILES notation for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?

The canonical SMILES for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is COc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?

The InChIKey is UCGDOBMXNQTSSO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)/t19-/m1/s1.

What are the key properties of (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?

(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 434.54 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 122172904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122172904 — identifiers, structure, computed properties (public domain)

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