2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol

C30H44N2OS — CID 123880495

About 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol

2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol (PubChem CID 123880495) has the molecular formula C30H44N2OS and a molecular weight of 480.76 g/mol. Its IUPAC name is 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol
• PubChem CID: 123880495
• Molecular Formula: C30H44N2OS
• Molecular Weight: 480.76 g/mol
• Exact Mass: 480.32
• IUPAC Name: 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3csc(CC4CCCN(C5CCCCC5O)CC4)n3)ccc21
• InChI: InChI=1S/C30H44N2OS/c1-29(2)14-15-30(3,4)24-19-22(11-12-23(24)29)25-20-34-28(31-25)18-21-8-7-16-32(17-13-21)26-9-5-6-10-27(26)33/h11-12,19-21,26-27,33H,5-10,13-18H2,1-4H3
• InChIKey: LXDWNCHLVHTXNT-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 36.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol?

The IUPAC name of 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol (CID 123880495) is 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol?

The canonical SMILES for 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3csc(CC4CCCN(C5CCCCC5O)CC4)n3)ccc21.

What is the InChIKey of 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol?

The InChIKey is LXDWNCHLVHTXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2OS/c1-29(2)14-15-30(3,4)24-19-22(11-12-23(24)29)25-20-34-28(31-25)18-21-8-7-16-32(17-13-21)26-9-5-6-10-27(26)33/h11-12,19-21,26-27,33H,5-10,13-18H2,1-4H3.

What are the key properties of 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol?

2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol has a molecular weight of 480.76 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]azepan-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 123880495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).