4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one

C17H15F3N4O2S2 — CID 19615506

IUPAC4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
SMILESCOCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C17H15F3N4O2S2/c1-7-6-8(17(18,19)20)22-15-9(7)10-12(27-15)11-13(14(25)23-10)28-16(24-11)21-4-3-5-26-2/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyZFUWRHPWMSMXTF-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.52
Rot. Bonds5

About 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one

4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one (PubChem CID 19615506) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
PubChem CID19615506
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC Name4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
SMILESCOCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C17H15F3N4O2S2/c1-7-6-8(17(18,19)20)22-15-9(7)10-12(27-15)11-13(14(25)23-10)28-16(24-11)21-4-3-5-26-2/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyZFUWRHPWMSMXTF-UHFFFAOYSA-N
XLogP4.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The IUPAC name of 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one (CID 19615506) is 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one.
What is the SMILES notation for 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The canonical SMILES for 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one is COCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21.
What is the InChIKey of 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
The InChIKey is ZFUWRHPWMSMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S2/c1-7-6-8(17(18,19)20)22-15-9(7)10-12(27-15)11-13(14(25)23-10)28-16(24-11)21-4-3-5-26-2/h6H,3-5H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one?
4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one has a molecular weight of 428.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one is sourced from PubChem (CID 19615506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).