2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine

C37H47N7O2S2 — CID 161376689

About 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine

2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine (PubChem CID 161376689) has the molecular formula C37H47N7O2S2 and a molecular weight of 685.96 g/mol. Its IUPAC name is 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine
• PubChem CID: 161376689
• Molecular Formula: C37H47N7O2S2
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.32
• IUPAC Name: 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine
• SMILES: COc1cnc(C(=O)Cc2cccc(C3(C4CCCCC4)CSC(N)=N3)c2)cn1.NC1=NC(c2cccc(N)c2)(C2CCCCC2)CS1
• InChI: InChI=1S/C22H26N4O2S.C15H21N3S/c1-28-20-13-24-18(12-25-20)19(27)11-15-6-5-9-17(10-15)22(14-29-21(23)26-22)16-7-3-2-4-8-16;16-13-8-4-7-12(9-13)15(10-19-14(17)18-15)11-5-2-1-3-6-11/h5-6,9-10,12-13,16H,2-4,7-8,11,14H2,1H3,(H2,23,26);4,7-9,11H,1-3,5-6,10,16H2,(H2,17,18)
• InChIKey: VREBGESUQAWRDC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 154.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine?

The IUPAC name of 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine (CID 161376689) is 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine.

What is the SMILES notation for 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine?

The canonical SMILES for 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine is COc1cnc(C(=O)Cc2cccc(C3(C4CCCCC4)CSC(N)=N3)c2)cn1.NC1=NC(c2cccc(N)c2)(C2CCCCC2)CS1.

What is the InChIKey of 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine?

The InChIKey is VREBGESUQAWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.C15H21N3S/c1-28-20-13-24-18(12-25-20)19(27)11-15-6-5-9-17(10-15)22(14-29-21(23)26-22)16-7-3-2-4-8-16;16-13-8-4-7-12(9-13)15(10-19-14(17)18-15)11-5-2-1-3-6-11/h5-6,9-10,12-13,16H,2-4,7-8,11,14H2,1H3,(H2,23,26);4,7-9,11H,1-3,5-6,10,16H2,(H2,17,18).

What are the key properties of 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine?

2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine has a molecular weight of 685.96 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 161376689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).