4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene

C23H27NS — CID 167041918

IUPAC4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene
SMILESCN1c2ccccc2C2CCC3C(CC21)Sc1ccccc1C3(C)C
InChIInChI=1S/C23H27NS/c1-23(2)17-9-5-7-11-21(17)25-22-14-20-16(12-13-18(22)23)15-8-4-6-10-19(15)24(20)3/h4-11,16,18,20,22H,12-14H2,1-3H3
InChIKeyWEZCABXSXZNOIA-UHFFFAOYSA-N
MW349.54 g/mol
LogP5.84
Rot. Bonds

About 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene

4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene (PubChem CID 167041918) has the molecular formula C23H27NS and a molecular weight of 349.54 g/mol. Its IUPAC name is 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene.

Molecular Properties

Compound Name4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene
PubChem CID167041918
Molecular FormulaC23H27NS
Molecular Weight349.54 g/mol
Exact Mass349.19
IUPAC Name4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene
SMILESCN1c2ccccc2C2CCC3C(CC21)Sc1ccccc1C3(C)C
InChIInChI=1S/C23H27NS/c1-23(2)17-9-5-7-11-21(17)25-22-14-20-16(12-13-18(22)23)15-8-4-6-10-19(15)24(20)3/h4-11,16,18,20,22H,12-14H2,1-3H3
InChIKeyWEZCABXSXZNOIA-UHFFFAOYSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene?
The IUPAC name of 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene (CID 167041918) is 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene.
What is the SMILES notation for 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene?
The canonical SMILES for 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene is CN1c2ccccc2C2CCC3C(CC21)Sc1ccccc1C3(C)C.
What is the InChIKey of 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene?
The InChIKey is WEZCABXSXZNOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS/c1-23(2)17-9-5-7-11-21(17)25-22-14-20-16(12-13-18(22)23)15-8-4-6-10-19(15)24(20)3/h4-11,16,18,20,22H,12-14H2,1-3H3.
What are the key properties of 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene?
4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene has a molecular weight of 349.54 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,15-trimethyl-22-thia-4-azapentacyclo[12.8.0.03,11.05,10.016,21]docosa-5,7,9,16,18,20-hexaene is sourced from PubChem (CID 167041918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).