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

C20H30N2S — CID 21302528

IUPAC(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCCCC(C)CN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C20H30N2S/c1-3-6-15(2)13-21-11-9-18-17(14-21)16-7-4-8-19-20(16)22(18)10-5-12-23-19/h4,7-8,15,17-18H,3,5-6,9-14H2,1-2H3/t15?,17-,18-/m1/s1
InChIKeyJBNJMYJWKGRJQG-HSFDIDPMSA-N
MW330.54 g/mol
LogP4.60
Rot. Bonds4

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

(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302528) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is (11R,16S)-14-(2-methylpentyl)-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-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302528
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCCCC(C)CN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C20H30N2S/c1-3-6-15(2)13-21-11-9-18-17(14-21)16-7-4-8-19-20(16)22(18)10-5-12-23-19/h4,7-8,15,17-18H,3,5-6,9-14H2,1-2H3/t15?,17-,18-/m1/s1
InChIKeyJBNJMYJWKGRJQG-HSFDIDPMSA-N
XLogP4.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-14-(2-methylpentyl)-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-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302528) is (11R,16S)-14-(2-methylpentyl)-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-(2-methylpentyl)-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-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is CCCC(C)CN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3.
What is the InChIKey of (11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is JBNJMYJWKGRJQG-HSFDIDPMSA-N. The full InChI is InChI=1S/C20H30N2S/c1-3-6-15(2)13-21-11-9-18-17(14-21)16-7-4-8-19-20(16)22(18)10-5-12-23-19/h4,7-8,15,17-18H,3,5-6,9-14H2,1-2H3/t15?,17-,18-/m1/s1.
What are the key properties of (11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 330.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).