4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide

C26H31N5O3S — CID 138485126

IUPAC4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCN2CCS(=O)CC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-18-25(19(2)34-29-18)21-16-23-26(27-17-21)31(11-10-30-12-14-35(32)15-13-30)24(28-23)9-6-20-4-7-22(33-3)8-5-20/h4-5,7-8,16-17H,6,9-15H2,1-3H3
InChIKeyQBNMMPBRYFXXRZ-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.56
Rot. Bonds8

About 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide

4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide (PubChem CID 138485126) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide
PubChem CID138485126
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCN2CCS(=O)CC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-18-25(19(2)34-29-18)21-16-23-26(27-17-21)31(11-10-30-12-14-35(32)15-13-30)24(28-23)9-6-20-4-7-22(33-3)8-5-20/h4-5,7-8,16-17H,6,9-15H2,1-3H3
InChIKeyQBNMMPBRYFXXRZ-UHFFFAOYSA-N
XLogP3.56
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide (CID 138485126) is 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCN2CCS(=O)CC2)cc1.
What is the InChIKey of 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide?
The InChIKey is QBNMMPBRYFXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-18-25(19(2)34-29-18)21-16-23-26(27-17-21)31(11-10-30-12-14-35(32)15-13-30)24(28-23)9-6-20-4-7-22(33-3)8-5-20/h4-5,7-8,16-17H,6,9-15H2,1-3H3.
What are the key properties of 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide?
4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide has a molecular weight of 493.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 138485126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).