N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

C23H26N4O2S2 — CID 5230376

About N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (PubChem CID 5230376) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 5230376
• Molecular Formula: C23H26N4O2S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
• SMILES: CC(C)c1ccc(C=NNc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1
• InChI: InChI=1S/C23H26N4O2S2/c1-17(2)19-7-5-18(6-8-19)15-24-26-23-25-22(16-30-23)20-9-11-21(12-10-20)31(28,29)27-13-3-4-14-27/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,25,26)
• InChIKey: LWCMOSKBZWHGEL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (CID 5230376) is N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is CC(C)c1ccc(C=NNc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1.

What is the InChIKey of N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?

The InChIKey is LWCMOSKBZWHGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-17(2)19-7-5-18(6-8-19)15-24-26-23-25-22(16-30-23)20-9-11-21(12-10-20)31(28,29)27-13-3-4-14-27/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,25,26).

What are the key properties of N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?

N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine has a molecular weight of 454.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 5230376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).