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

C20H21N7O2S — CID 18822028

IUPAC6-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
SMILES[H]/N=c1\c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C
InChIInChI=1S/C20H21N7O2S/c1-10(2)9-27-15(21)13(18(28)23-20-25-24-12(4)30-20)8-14-17(27)22-16-11(3)6-5-7-26(16)19(14)29/h5-8,10,21H,9H2,1-4H3,(H,23,25,28)/b21-15+
InChIKeyWMSXBRCLGFOOKS-RCCKNPSSSA-N
MW423.50 g/mol
LogP2.51
Rot. Bonds4

About 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

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 (PubChem CID 18822028) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID18822028
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name6-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
SMILES[H]/N=c1\c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C
InChIInChI=1S/C20H21N7O2S/c1-10(2)9-27-15(21)13(18(28)23-20-25-24-12(4)30-20)8-14-17(27)22-16-11(3)6-5-7-26(16)19(14)29/h5-8,10,21H,9H2,1-4H3,(H,23,25,28)/b21-15+
InChIKeyWMSXBRCLGFOOKS-RCCKNPSSSA-N
XLogP2.51
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.51
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-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
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
6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822461
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-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
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
7-benzyl-6-imino-11-methyl-2-oxo-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3743585
6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822470
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
6-imino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1283812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\c(C(=O)Nc2nnc(C)s2)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C.
What is the InChIKey of 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?
The InChIKey is WMSXBRCLGFOOKS-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-10(2)9-27-15(21)13(18(28)23-20-25-24-12(4)30-20)8-14-17(27)22-16-11(3)6-5-7-26(16)19(14)29/h5-8,10,21H,9H2,1-4H3,(H,23,25,28)/b21-15+.
What are the key properties of 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?
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 has a molecular weight of 423.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18822028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).