3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

C21H26N2O4S — CID 69153042

IUPAC3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESCC1COc2c(-c3ccc(OCCCN4CCCC4)cc3)ccnc2S1(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-16-15-27-20-19(9-10-22-21(20)28(16,24)25)17-5-7-18(8-6-17)26-14-4-13-23-11-2-3-12-23/h5-10,16H,2-4,11-15H2,1H3
InChIKeyDMDGHTSTLMNDBM-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.17
Rot. Bonds6

About 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (PubChem CID 69153042) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.

Molecular Properties

Compound Name3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
PubChem CID69153042
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESCC1COc2c(-c3ccc(OCCCN4CCCC4)cc3)ccnc2S1(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-16-15-27-20-19(9-10-22-21(20)28(16,24)25)17-5-7-18(8-6-17)26-14-4-13-23-11-2-3-12-23/h5-10,16H,2-4,11-15H2,1H3
InChIKeyDMDGHTSTLMNDBM-UHFFFAOYSA-N
XLogP3.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dimethyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-3H-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 143448865
4,4-dimethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-5H-1,3-oxazole
CID 11702447
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
2-methyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 143618011
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
5-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 22326855
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
1-piperidin-1-yl-2-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazol-4-yl]ethanone
CID 11857828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The IUPAC name of 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (CID 69153042) is 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.
What is the SMILES notation for 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The canonical SMILES for 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is CC1COc2c(-c3ccc(OCCCN4CCCC4)cc3)ccnc2S1(=O)=O.
What is the InChIKey of 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The InChIKey is DMDGHTSTLMNDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-15-27-20-19(9-10-22-21(20)28(16,24)25)17-5-7-18(8-6-17)26-14-4-13-23-11-2-3-12-23/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide has a molecular weight of 402.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is sourced from PubChem (CID 69153042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).