N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide

C31H34N4O3S2 — CID 167358926

About N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide

N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 167358926) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 167358926
• Molecular Formula: C31H34N4O3S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(-c2ccc3ccccc3c2)cc(C(C)C)c1CC(=O)N=S(=O)(NC#N)c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C31H34N4O3S2/c1-19(2)25-14-24(23-12-11-21-9-7-8-10-22(21)13-23)15-26(20(3)4)27(25)16-28(36)35-40(38,34-18-32)29-17-33-30(39-29)31(5,6)37/h7-15,17,19-20,37H,16H2,1-6H3,(H,34,35,36,38)
• InChIKey: ZSDYNZNSXDVPKE-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide (CID 167358926) is N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2ccc3ccccc3c2)cc(C(C)C)c1CC(=O)N=S(=O)(NC#N)c1cnc(C(C)(C)O)s1.

What is the InChIKey of N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is ZSDYNZNSXDVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-19(2)25-14-24(23-12-11-21-9-7-8-10-22(21)13-23)15-26(20(3)4)27(25)16-28(36)35-40(38,34-18-32)29-17-33-30(39-29)31(5,6)37/h7-15,17,19-20,37H,16H2,1-6H3,(H,34,35,36,38).

What are the key properties of N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide?

N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 574.77 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-naphthalen-2-yl-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167358926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).