4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole

C25H25N3OS — CID 5034122

IUPAC4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1
InChIInChI=1S/C25H25N3OS/c1-16-6-11-22-20(14-16)19-4-3-5-23-24(19)27(22)12-13-28(23)25-26-21(15-30-25)17-7-9-18(29-2)10-8-17/h6-11,14-15,23H,3-5,12-13H2,1-2H3
InChIKeyVHOCQZAAVRYCQG-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.98
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole

4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole (PubChem CID 5034122) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
PubChem CID5034122
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1
InChIInChI=1S/C25H25N3OS/c1-16-6-11-22-20(14-16)19-4-3-5-23-24(19)27(22)12-13-28(23)25-26-21(15-30-25)17-7-9-18(29-2)10-8-17/h6-11,14-15,23H,3-5,12-13H2,1-2H3
InChIKeyVHOCQZAAVRYCQG-UHFFFAOYSA-N
XLogP5.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The IUPAC name of 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole (CID 5034122) is 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole is COc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The InChIKey is VHOCQZAAVRYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-16-6-11-22-20(14-16)19-4-3-5-23-24(19)27(22)12-13-28(23)25-26-21(15-30-25)17-7-9-18(29-2)10-8-17/h6-11,14-15,23H,3-5,12-13H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole has a molecular weight of 415.56 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole is sourced from PubChem (CID 5034122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).