N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide

C22H28N4O2S — CID 163668298

IUPACN-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide
SMILES[H]/N=C/N(C=C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C=C)CC4)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-16(27)11-14-5-10-18-19(14)20-21(24-13-25-22(20)29-18)28-17-8-6-15(7-9-17)26(4-2)12-23/h3-4,12-17,23,27H,1-2,5-11H2/b23-12+/t14-,15?,16+,17?/m1/s1
InChIKeyJAIOFXQSLPAXPX-HLAVFVADSA-N
MW412.56 g/mol
LogP4.40
Rot. Bonds8

About N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide

N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide (PubChem CID 163668298) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide.

Molecular Properties

Compound NameN-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide
PubChem CID163668298
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide
SMILES[H]/N=C/N(C=C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C=C)CC4)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-16(27)11-14-5-10-18-19(14)20-21(24-13-25-22(20)29-18)28-17-8-6-15(7-9-17)26(4-2)12-23/h3-4,12-17,23,27H,1-2,5-11H2/b23-12+/t14-,15?,16+,17?/m1/s1
InChIKeyJAIOFXQSLPAXPX-HLAVFVADSA-N
XLogP4.40
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide?
The IUPAC name of N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide (CID 163668298) is N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide.
What is the SMILES notation for N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide?
The canonical SMILES for N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide is [H]/N=C/N(C=C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C=C)CC4)CC1.
What is the InChIKey of N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide?
The InChIKey is JAIOFXQSLPAXPX-HLAVFVADSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-16(27)11-14-5-10-18-19(14)20-21(24-13-25-22(20)29-18)28-17-8-6-15(7-9-17)26(4-2)12-23/h3-4,12-17,23,27H,1-2,5-11H2/b23-12+/t14-,15?,16+,17?/m1/s1.
What are the key properties of N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide?
N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide has a molecular weight of 412.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-N-[4-[[(3R)-3-[(2R)-2-hydroxybut-3-enyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methanimidamide is sourced from PubChem (CID 163668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).