(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C24H36N2S — CID 21302551

IUPAC(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1cc2c3c(c1)[C@H]1CN(CCCCC4CCCCC4)CC[C@H]1N3CCCS2
InChIInChI=1S/C24H36N2S/c1-2-8-19(9-3-1)10-4-5-14-25-16-13-22-21(18-25)20-11-6-12-23-24(20)26(22)15-7-17-27-23/h6,11-12,19,21-22H,1-5,7-10,13-18H2/t21-,22-/m1/s1
InChIKeyVEICCRIVVYZTGH-FGZHOGPDSA-N
MW384.63 g/mol
LogP5.91
Rot. Bonds5

About (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302551) has the molecular formula C24H36N2S and a molecular weight of 384.63 g/mol. Its IUPAC name is (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302551
Molecular FormulaC24H36N2S
Molecular Weight384.63 g/mol
Exact Mass384.26
IUPAC Name(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1cc2c3c(c1)[C@H]1CN(CCCCC4CCCCC4)CC[C@H]1N3CCCS2
InChIInChI=1S/C24H36N2S/c1-2-8-19(9-3-1)10-4-5-14-25-16-13-22-21(18-25)20-11-6-12-23-24(20)26(22)15-7-17-27-23/h6,11-12,19,21-22H,1-5,7-10,13-18H2/t21-,22-/m1/s1
InChIKeyVEICCRIVVYZTGH-FGZHOGPDSA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302551) is (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is c1cc2c3c(c1)[C@H]1CN(CCCCC4CCCCC4)CC[C@H]1N3CCCS2.
What is the InChIKey of (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is VEICCRIVVYZTGH-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H36N2S/c1-2-8-19(9-3-1)10-4-5-14-25-16-13-22-21(18-25)20-11-6-12-23-24(20)26(22)15-7-17-27-23/h6,11-12,19,21-22H,1-5,7-10,13-18H2/t21-,22-/m1/s1.
What are the key properties of (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 384.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).