(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

C22H30N2O4S — CID 68713185

IUPAC(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@H]1[C@H](C2C=CC(OCCCN3CCCCC3)=CC2)Oc2cccnc2S1(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-17-21(28-20-7-5-12-23-22(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-2-4-14-24/h5,7-8,10-12,17-18,21H,2-4,6,9,13-16H2,1H3/t17-,18?,21+/m0/s1
InChIKeyQDDAUKHHAYPSKJ-KXXXGBTESA-N
MW418.56 g/mol
LogP3.36
Rot. Bonds6

About (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide

(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (PubChem CID 68713185) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
PubChem CID68713185
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
SMILESC[C@H]1[C@H](C2C=CC(OCCCN3CCCCC3)=CC2)Oc2cccnc2S1(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-17-21(28-20-7-5-12-23-22(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-2-4-14-24/h5,7-8,10-12,17-18,21H,2-4,6,9,13-16H2,1H3/t17-,18?,21+/m0/s1
InChIKeyQDDAUKHHAYPSKJ-KXXXGBTESA-N
XLogP3.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The IUPAC name of (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide (CID 68713185) is (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide.
What is the SMILES notation for (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The canonical SMILES for (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is C[C@H]1[C@H](C2C=CC(OCCCN3CCCCC3)=CC2)Oc2cccnc2S1(=O)=O.
What is the InChIKey of (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
The InChIKey is QDDAUKHHAYPSKJ-KXXXGBTESA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-17-21(28-20-7-5-12-23-22(20)29(17,25)26)18-8-10-19(11-9-18)27-16-6-15-24-13-3-2-4-14-24/h5,7-8,10-12,17-18,21H,2-4,6,9,13-16H2,1H3/t17-,18?,21+/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide?
(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide has a molecular weight of 418.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide is sourced from PubChem (CID 68713185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).