9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

C20H26N2O2S — CID 139441105

IUPAC9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
SMILESC=C/C=C\C=C(/C)C1CCC(C2=CC=CN3CCS(=O)(=O)N=C23)CC1
InChIInChI=1S/C20H26N2O2S/c1-3-4-5-7-16(2)17-9-11-18(12-10-17)19-8-6-13-22-14-15-25(23,24)21-20(19)22/h3-8,13,17-18H,1,9-12,14-15H2,2H3/b5-4-,16-7+
InChIKeyDAZZGHVVDWBMNO-NXJGATQJSA-N
MW358.51 g/mol
LogP3.98
Rot. Bonds4

About 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide (PubChem CID 139441105) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide.

Molecular Properties

Compound Name9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
PubChem CID139441105
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
SMILESC=C/C=C\C=C(/C)C1CCC(C2=CC=CN3CCS(=O)(=O)N=C23)CC1
InChIInChI=1S/C20H26N2O2S/c1-3-4-5-7-16(2)17-9-11-18(12-10-17)19-8-6-13-22-14-15-25(23,24)21-20(19)22/h3-8,13,17-18H,1,9-12,14-15H2,2H3/b5-4-,16-7+
InChIKeyDAZZGHVVDWBMNO-NXJGATQJSA-N
XLogP3.98
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The IUPAC name of 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide (CID 139441105) is 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide.
What is the SMILES notation for 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The canonical SMILES for 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide is C=C/C=C\C=C(/C)C1CCC(C2=CC=CN3CCS(=O)(=O)N=C23)CC1.
What is the InChIKey of 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
The InChIKey is DAZZGHVVDWBMNO-NXJGATQJSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-4-5-7-16(2)17-9-11-18(12-10-17)19-8-6-13-22-14-15-25(23,24)21-20(19)22/h3-8,13,17-18H,1,9-12,14-15H2,2H3/b5-4-,16-7+.
What are the key properties of 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide?
9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide has a molecular weight of 358.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohexyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide is sourced from PubChem (CID 139441105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).