15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C21H24N2S — CID 15149403

IUPAC15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIInChI=1S/C21H24N2S/c1-2-9-18-17(8-1)21-19(22-18)14-15-10-11-20(21)23(15)12-4-3-6-16-7-5-13-24-16/h1-2,5,7-9,13,15,20,22H,3-4,6,10-12,14H2
InChIKeyMVZQFWPPZDOLHW-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.31
Rot. Bonds5

About 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 15149403) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID15149403
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIInChI=1S/C21H24N2S/c1-2-9-18-17(8-1)21-19(22-18)14-15-10-11-20(21)23(15)12-4-3-6-16-7-5-13-24-16/h1-2,5,7-9,13,15,20,22H,3-4,6,10-12,14H2
InChIKeyMVZQFWPPZDOLHW-UHFFFAOYSA-N
XLogP5.31
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 15149403) is 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is c1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1.
What is the InChIKey of 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is MVZQFWPPZDOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-2-9-18-17(8-1)21-19(22-18)14-15-10-11-20(21)23(15)12-4-3-6-16-7-5-13-24-16/h1-2,5,7-9,13,15,20,22H,3-4,6,10-12,14H2.
What are the key properties of 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 336.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-thiophen-2-ylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 15149403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).