14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

C21H25NS — CID 155104515

IUPAC14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCC(C)(C)C1c2ccccc2C2CSCCN2c2ccccc21
InChIInChI=1S/C21H25NS/c1-21(2,3)20-16-9-5-4-8-15(16)19-14-23-13-12-22(19)18-11-7-6-10-17(18)20/h4-11,19-20H,12-14H2,1-3H3
InChIKeyPSKGHMDVLFMGLX-UHFFFAOYSA-N
MW323.50 g/mol
LogP5.47
Rot. Bonds

About 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (PubChem CID 155104515) has the molecular formula C21H25NS and a molecular weight of 323.50 g/mol. Its IUPAC name is 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.

Molecular Properties

Compound Name14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
PubChem CID155104515
Molecular FormulaC21H25NS
Molecular Weight323.50 g/mol
Exact Mass323.17
IUPAC Name14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCC(C)(C)C1c2ccccc2C2CSCCN2c2ccccc21
InChIInChI=1S/C21H25NS/c1-21(2,3)20-16-9-5-4-8-15(16)19-14-23-13-12-22(19)18-11-7-6-10-17(18)20/h4-11,19-20H,12-14H2,1-3H3
InChIKeyPSKGHMDVLFMGLX-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The IUPAC name of 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (CID 155104515) is 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.
What is the SMILES notation for 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The canonical SMILES for 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is CC(C)(C)C1c2ccccc2C2CSCCN2c2ccccc21.
What is the InChIKey of 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The InChIKey is PSKGHMDVLFMGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS/c1-21(2,3)20-16-9-5-4-8-15(16)19-14-23-13-12-22(19)18-11-7-6-10-17(18)20/h4-11,19-20H,12-14H2,1-3H3.
What are the key properties of 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene has a molecular weight of 323.50 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-5-thia-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is sourced from PubChem (CID 155104515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).