N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C33H32N4O2S — CID 164988106

About N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164988106) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164988106
• Molecular Formula: C33H32N4O2S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(N[C@@H](CCCCCC(=O)c1cccc2c1CCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
• InChI: InChI=1S/C33H32N4O2S/c38-30(27-13-7-11-23-10-6-12-26(23)27)15-3-1-2-14-28(37-33(39)31-20-34-21-40-31)32-35-19-29(36-32)25-17-16-22-8-4-5-9-24(22)18-25/h4-5,7-9,11,13,16-21,28H,1-3,6,10,12,14-15H2,(H,35,36)(H,37,39)/t28-/m0/s1
• InChIKey: LPEHJFAXAWJVLV-NDEPHWFRSA-N
• XLogP: 7.48
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164988106) is N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCCC(=O)c1cccc2c1CCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.

What is the InChIKey of N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The InChIKey is LPEHJFAXAWJVLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H32N4O2S/c38-30(27-13-7-11-23-10-6-12-26(23)27)15-3-1-2-14-28(37-33(39)31-20-34-21-40-31)32-35-19-29(36-32)25-17-16-22-8-4-5-9-24(22)18-25/h4-5,7-9,11,13,16-21,28H,1-3,6,10,12,14-15H2,(H,35,36)(H,37,39)/t28-/m0/s1.

What are the key properties of N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164988106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).