N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine

C28H28N4OS — CID 123387811

About N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine

N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 123387811) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

• Compound Name: N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine
• PubChem CID: 123387811
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine
• SMILES: CC#Cc1cc(-c2ncc(-c3cccc4c3CCC4NCc3ncc[nH]3)s2)ccc1OC(C)C
• InChI: InChI=1S/C28H28N4OS/c1-4-6-19-15-20(9-12-25(19)33-18(2)3)28-32-16-26(34-28)23-8-5-7-22-21(23)10-11-24(22)31-17-27-29-13-14-30-27/h5,7-9,12-16,18,24,31H,10-11,17H2,1-3H3,(H,29,30)
• InChIKey: LPZIPRJBAPFPHG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine?

The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine (CID 123387811) is N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine.

What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine?

The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine is CC#Cc1cc(-c2ncc(-c3cccc4c3CCC4NCc3ncc[nH]3)s2)ccc1OC(C)C.

What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine?

The InChIKey is LPZIPRJBAPFPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-4-6-19-15-20(9-12-25(19)33-18(2)3)28-32-16-26(34-28)23-8-5-7-22-21(23)10-11-24(22)31-17-27-29-13-14-30-27/h5,7-9,12-16,18,24,31H,10-11,17H2,1-3H3,(H,29,30).

What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine?

N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 468.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-imidazol-2-ylmethyl)-4-[2-(4-propan-2-yloxy-3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 123387811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).