[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate

C27H28N6O3S — CID 143846403

IUPAC[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(/NC(=O)C(C)(C)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21)S/C=N/[H]
InChIInChI=1S/C27H28N6O3S/c1-15-6-11-18-21(27(2,3)25(35)32-26(29)37-14-28)19-12-13-20(31-23(19)36-22(18)30-15)16-7-9-17(10-8-16)24(34)33(4)5/h6-14,21,28H,1-5H3,(H2,29,32,35)/b28-14+
InChIKeyKKIKODOZKUWNQZ-CCVNUDIWSA-N
MW516.63 g/mol
LogP4.81
Rot. Bonds5

About [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate

[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate (PubChem CID 143846403) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
PubChem CID143846403
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C(/NC(=O)C(C)(C)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21)S/C=N/[H]
InChIInChI=1S/C27H28N6O3S/c1-15-6-11-18-21(27(2,3)25(35)32-26(29)37-14-28)19-12-13-20(31-23(19)36-22(18)30-15)16-7-9-17(10-8-16)24(34)33(4)5/h6-14,21,28H,1-5H3,(H2,29,32,35)/b28-14+
InChIKeyKKIKODOZKUWNQZ-CCVNUDIWSA-N
XLogP4.81
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The IUPAC name of [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate (CID 143846403) is [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate.
What is the SMILES notation for [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The canonical SMILES for [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate is [H]/N=C(/NC(=O)C(C)(C)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21)S/C=N/[H].
What is the InChIKey of [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
The InChIKey is KKIKODOZKUWNQZ-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-15-6-11-18-21(27(2,3)25(35)32-26(29)37-14-28)19-12-13-20(31-23(19)36-22(18)30-15)16-7-9-17(10-8-16)24(34)33(4)5/h6-14,21,28H,1-5H3,(H2,29,32,35)/b28-14+.
What are the key properties of [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate?
[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate has a molecular weight of 516.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate is sourced from PubChem (CID 143846403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).