[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol

C31H35N5O4S — CID 170592334

About [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol

[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol (PubChem CID 170592334) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
• PubChem CID: 170592334
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
• SMILES: CCCc1nc2ccc(CO)nc2n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C31H35N5O4S/c1-5-9-29-33-27-15-13-24(18-37)32-31(27)35(29)17-22-12-14-25(23(16-22)19-39-6-2)26-10-7-8-11-28(26)41-36(38)30-20(3)21(4)40-34-30/h7-8,10-16,37-38H,5-6,9,17-19H2,1-4H3
• InChIKey: XOCDFEYGBMHDFR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol?

The IUPAC name of [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol (CID 170592334) is [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol.

What is the SMILES notation for [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol?

The canonical SMILES for [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol is CCCc1nc2ccc(CO)nc2n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol?

The InChIKey is XOCDFEYGBMHDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-5-9-29-33-27-15-13-24(18-37)32-31(27)35(29)17-22-12-14-25(23(16-22)19-39-6-2)26-10-7-8-11-28(26)41-36(38)30-20(3)21(4)40-34-30/h7-8,10-16,37-38H,5-6,9,17-19H2,1-4H3.

What are the key properties of [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol?

[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol has a molecular weight of 573.72 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol is sourced from PubChem (CID 170592334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).