2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole

C20H23N3S — CID 15149405

IUPAC2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole
SMILESc1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1
InChIInChI=1S/C20H23N3S/c1-2-6-16-15(5-1)20-17(22-16)13-14-8-9-18(20)23(14)11-4-3-7-19-21-10-12-24-19/h1-2,5-6,10,12,14,18,22H,3-4,7-9,11,13H2
InChIKeyQQLXEKRGAGDWBA-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.71
Rot. Bonds5

About 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole

2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole (PubChem CID 15149405) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole
PubChem CID15149405
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole
SMILESc1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1
InChIInChI=1S/C20H23N3S/c1-2-6-16-15(5-1)20-17(22-16)13-14-8-9-18(20)23(14)11-4-3-7-19-21-10-12-24-19/h1-2,5-6,10,12,14,18,22H,3-4,7-9,11,13H2
InChIKeyQQLXEKRGAGDWBA-UHFFFAOYSA-N
XLogP4.71
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole?
The IUPAC name of 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole (CID 15149405) is 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole is c1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1.
What is the InChIKey of 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole?
The InChIKey is QQLXEKRGAGDWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-2-6-16-15(5-1)20-17(22-16)13-14-8-9-18(20)23(14)11-4-3-7-19-21-10-12-24-19/h1-2,5-6,10,12,14,18,22H,3-4,7-9,11,13H2.
What are the key properties of 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole?
2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole has a molecular weight of 337.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butyl]-1,3-thiazole is sourced from PubChem (CID 15149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).