N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C25H23N5O3S2 — CID 158265657

About N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 158265657) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 158265657
• Molecular Formula: C25H23N5O3S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCS(=O)(=O)c3ccccc3)n2)c1
• InChI: InChI=1S/C25H23N5O3S2/c1-33-19-8-5-7-18(17-19)22-23(30-14-15-34-25(30)29-22)21-11-13-27-24(28-21)26-12-6-16-35(31,32)20-9-3-2-4-10-20/h2-5,7-11,13-15,17H,6,12,16H2,1H3,(H,26,27,28)
• InChIKey: GIKGFVFFDVTBFJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 158265657) is N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCS(=O)(=O)c3ccccc3)n2)c1.

What is the InChIKey of N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is GIKGFVFFDVTBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-33-19-8-5-7-18(17-19)22-23(30-14-15-34-25(30)29-22)21-11-13-27-24(28-21)26-12-6-16-35(31,32)20-9-3-2-4-10-20/h2-5,7-11,13-15,17H,6,12,16H2,1H3,(H,26,27,28).

What are the key properties of N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 505.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 158265657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).