N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

C25H26N6O6S3 — CID 90812464

About N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide

N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (PubChem CID 90812464) has the molecular formula C25H26N6O6S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• PubChem CID: 90812464
• Molecular Formula: C25H26N6O6S3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.11
• IUPAC Name: N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• SMILES: CN(CCO)c1ccc2nc(NC(=O)C(=NOCc3nccs3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
• InChI: InChI=1S/C25H26N6O6S3/c1-31(10-11-32)20-7-6-19-24(28-20)39-25(27-19)29-23(33)22(30-37-15-21-26-9-13-38-21)16-2-4-17(5-3-16)40(34,35)18-8-12-36-14-18/h2-7,9,13,18,32H,8,10-12,14-15H2,1H3,(H,27,29,33)/t18-/m0/s1
• InChIKey: KHJSFMURXHRQJW-SFHVURJKSA-N
• XLogP: 2.70
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (CID 90812464) is N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

What is the SMILES notation for N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The canonical SMILES for N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is CN(CCO)c1ccc2nc(NC(=O)C(=NOCc3nccs3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.

What is the InChIKey of N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The InChIKey is KHJSFMURXHRQJW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6O6S3/c1-31(10-11-32)20-7-6-19-24(28-20)39-25(27-19)29-23(33)22(30-37-15-21-26-9-13-38-21)16-2-4-17(5-3-16)40(34,35)18-8-12-36-14-18/h2-7,9,13,18,32H,8,10-12,14-15H2,1H3,(H,27,29,33)/t18-/m0/s1.

What are the key properties of N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide has a molecular weight of 602.72 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-hydroxyethyl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 90812464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).