4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one

C24H26N4OS — CID 45485225

IUPAC4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
SMILESCCCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H26N4OS/c1-3-4-14-25-24-27-21-19(23(29)28(24)16-10-6-5-7-11-16)15(2)26-22-20(21)17-12-8-9-13-18(17)30-22/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,25,27)
InChIKeySRAFQWTXDRRPSO-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.39
Rot. Bonds5

About 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one

4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one (PubChem CID 45485225) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one.

Molecular Properties

Compound Name4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
PubChem CID45485225
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
SMILESCCCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H26N4OS/c1-3-4-14-25-24-27-21-19(23(29)28(24)16-10-6-5-7-11-16)15(2)26-22-20(21)17-12-8-9-13-18(17)30-22/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,25,27)
InChIKeySRAFQWTXDRRPSO-UHFFFAOYSA-N
XLogP5.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The IUPAC name of 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one (CID 45485225) is 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one.
What is the SMILES notation for 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The canonical SMILES for 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one is CCCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The InChIKey is SRAFQWTXDRRPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-3-4-14-25-24-27-21-19(23(29)28(24)16-10-6-5-7-11-16)15(2)26-22-20(21)17-12-8-9-13-18(17)30-22/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H,25,27).
What are the key properties of 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one has a molecular weight of 418.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one is sourced from PubChem (CID 45485225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).