N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

C26H32N6O5S2 — CID 90745673

About N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 90745673) has the molecular formula C26H32N6O5S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

• Compound Name: N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• PubChem CID: 90745673
• Molecular Formula: C26H32N6O5S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• SMILES: CNCCCOc1ccc2nc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
• InChI: InChI=1S/C26H32N6O5S2/c1-27-12-4-15-37-22-10-9-21-25(29-22)38-26(28-21)30-24(33)23(31-32-13-2-3-14-32)18-5-7-19(8-6-18)39(34,35)20-11-16-36-17-20/h5-10,20,27H,2-4,11-17H2,1H3,(H,28,30,33)/t20-/m0/s1
• InChIKey: NYDICFJKRUZHLY-FQEVSTJZSA-N
• XLogP: 2.68
• TPSA: 135.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The IUPAC name of N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (CID 90745673) is N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

What is the SMILES notation for N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The canonical SMILES for N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is CNCCCOc1ccc2nc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.

What is the InChIKey of N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The InChIKey is NYDICFJKRUZHLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6O5S2/c1-27-12-4-15-37-22-10-9-21-25(29-22)38-26(28-21)30-24(33)23(31-32-13-2-3-14-32)18-5-7-19(8-6-18)39(34,35)20-11-16-36-17-20/h5-10,20,27H,2-4,11-17H2,1H3,(H,28,30,33)/t20-/m0/s1.

What are the key properties of N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 572.71 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(methylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 90745673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).