5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine

C16H13F2N3O4S — CID 90080044

IUPAC5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESO=C(c1ccc2ncoc2n1)c1cc(CCCNS(=O)O)cc(F)c1F
InChIInChI=1S/C16H13F2N3O4S/c17-11-7-9(2-1-5-20-26(23)24)6-10(14(11)18)15(22)12-3-4-13-16(21-12)25-8-19-13/h3-4,6-8,20H,1-2,5H2,(H,23,24)
InChIKeyMRIKZZMQQOTFFX-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.39
Rot. Bonds7

About 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine

5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 90080044) has the molecular formula C16H13F2N3O4S and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID90080044
Molecular FormulaC16H13F2N3O4S
Molecular Weight381.36 g/mol
Exact Mass381.06
IUPAC Name5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESO=C(c1ccc2ncoc2n1)c1cc(CCCNS(=O)O)cc(F)c1F
InChIInChI=1S/C16H13F2N3O4S/c17-11-7-9(2-1-5-20-26(23)24)6-10(14(11)18)15(22)12-3-4-13-16(21-12)25-8-19-13/h3-4,6-8,20H,1-2,5H2,(H,23,24)
InChIKeyMRIKZZMQQOTFFX-UHFFFAOYSA-N
XLogP2.39
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
CID 71282402
6-[2-chloro-5,6-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90080451
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910
2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421821
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
CID 71282439
7-[2-chloro-6-fluoro-3-[3-(sulfinoamino)propyl]benzoyl]-2-methoxyquinoxaline
CID 71282344
3-(4-chlorophenyl)-6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080350
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
CID 90080154
6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]-3-methoxyquinoline
CID 90081119
N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide
CID 118341096
3-cyano-6-[3-fluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoline
CID 90080085
3-(1,3-benzoxazol-5-yl)-N-methylpropan-1-amine
CID 82490943

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine (CID 90080044) is 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine is O=C(c1ccc2ncoc2n1)c1cc(CCCNS(=O)O)cc(F)c1F.
What is the InChIKey of 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is MRIKZZMQQOTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4S/c17-11-7-9(2-1-5-20-26(23)24)6-10(14(11)18)15(22)12-3-4-13-16(21-12)25-8-19-13/h3-4,6-8,20H,1-2,5H2,(H,23,24).
What are the key properties of 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine?
5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 381.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 90080044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).