1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide

C30H26N6O4S2 — CID 170319448

About 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide

1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide (PubChem CID 170319448) has the molecular formula C30H26N6O4S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
• PubChem CID: 170319448
• Molecular Formula: C30H26N6O4S2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.15
• IUPAC Name: 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3C=O)n2)c1
• InChI: InChI=1S/C30H26N6O4S2/c1-40-22-8-4-7-21(18-22)27-28(36-16-17-41-30(36)35-27)25-12-15-32-29(34-25)31-13-5-14-33-42(38,39)26-11-10-20-6-2-3-9-23(20)24(26)19-37/h2-4,6-12,15-19,33H,5,13-14H2,1H3,(H,31,32,34)
• InChIKey: CJQFOVJSQPGHLZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide (CID 170319448) is 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide.

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

The canonical SMILES for 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3C=O)n2)c1.

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

The InChIKey is CJQFOVJSQPGHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4S2/c1-40-22-8-4-7-21(18-22)27-28(36-16-17-41-30(36)35-27)25-12-15-32-29(34-25)31-13-5-14-33-42(38,39)26-11-10-20-6-2-3-9-23(20)24(26)19-37/h2-4,6-12,15-19,33H,5,13-14H2,1H3,(H,31,32,34).

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

1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide has a molecular weight of 598.71 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-formyl-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 170319448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).