6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C17H15N7O2S — CID 18822078

IUPAC6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1/c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1C
InChIInChI=1S/C17H15N7O2S/c1-8-5-4-6-24-13(8)19-14-11(16(24)26)7-10(12(18)23(14)3)15(25)20-17-22-21-9(2)27-17/h4-7,18H,1-3H3,(H,20,22,25)/b18-12-
InChIKeyFDLMYWSKLAANIM-PDGQHHTCSA-N
MW381.42 g/mol
LogP1.39
Rot. Bonds2

About 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822078) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID18822078
Molecular FormulaC17H15N7O2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1/c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1C
InChIInChI=1S/C17H15N7O2S/c1-8-5-4-6-24-13(8)19-14-11(16(24)26)7-10(12(18)23(14)3)15(25)20-17-22-21-9(2)27-17/h4-7,18H,1-3H3,(H,20,22,25)/b18-12-
InChIKeyFDLMYWSKLAANIM-PDGQHHTCSA-N
XLogP1.39
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-imino-11-methyl-7-(2-methylpropyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822028
N-cyclohexyl-6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1236735
ethyl 2-[(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18822074
6-imino-N-[2-(4-methoxyphenyl)ethyl]-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3571847
6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822019
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822240
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822101
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18821990
6-imino-N,11-dimethyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4510059
7-(3-ethoxypropyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822232
6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822037
6-imino-7-(2-methoxyethyl)-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822107

Frequently Asked Questions

What is the IUPAC name of 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822078) is 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1/c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1C.
What is the InChIKey of 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is FDLMYWSKLAANIM-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H15N7O2S/c1-8-5-4-6-24-13(8)19-14-11(16(24)26)7-10(12(18)23(14)3)15(25)20-17-22-21-9(2)27-17/h4-7,18H,1-3H3,(H,20,22,25)/b18-12-.
What are the key properties of 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).