N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide

C16H22N4O2S2 — CID 7596066

About N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide

N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide (PubChem CID 7596066) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide
• PubChem CID: 7596066
• Molecular Formula: C16H22N4O2S2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.12
• IUPAC Name: N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide
• SMILES: CCC(=O)NNc1nc(SC)nc2sc3c(c12)C[C@@](C)(CC)OC3
• InChI: InChI=1S/C16H22N4O2S2/c1-5-11(21)19-20-13-12-9-7-16(3,6-2)22-8-10(9)24-14(12)18-15(17-13)23-4/h5-8H2,1-4H3,(H,19,21)(H,17,18,20)/t16-/m1/s1
• InChIKey: RBIYOOPQVCAVMH-MRXNPFEDSA-N
• XLogP: 3.51
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide?

The IUPAC name of N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide (CID 7596066) is N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide.

What is the SMILES notation for N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide?

The canonical SMILES for N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide is CCC(=O)NNc1nc(SC)nc2sc3c(c12)C[C@@](C)(CC)OC3.

What is the InChIKey of N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide?

The InChIKey is RBIYOOPQVCAVMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-5-11(21)19-20-13-12-9-7-16(3,6-2)22-8-10(9)24-14(12)18-15(17-13)23-4/h5-8H2,1-4H3,(H,19,21)(H,17,18,20)/t16-/m1/s1.

What are the key properties of N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide?

N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide has a molecular weight of 366.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(12R)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]propanehydrazide is sourced from PubChem (CID 7596066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).