4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C25H26N4OS — CID 139939399

IUPAC4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NOC(CN3CC[C@@H]4[C@H](C3)c3cccc5c3N4CCCS5)C2)cc1
InChIInChI=1S/C25H26N4OS/c26-14-17-5-7-18(8-6-17)22-13-19(30-27-22)15-28-11-9-23-21(16-28)20-3-1-4-24-25(20)29(23)10-2-12-31-24/h1,3-8,19,21,23H,2,9-13,15-16H2/t19?,21-,23-/m1/s1
InChIKeyZJHKRXGEWGSUBI-LNEVTVKDSA-N
MW430.58 g/mol
LogP4.23
Rot. Bonds3

About 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile

4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 139939399) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID139939399
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NOC(CN3CC[C@@H]4[C@H](C3)c3cccc5c3N4CCCS5)C2)cc1
InChIInChI=1S/C25H26N4OS/c26-14-17-5-7-18(8-6-17)22-13-19(30-27-22)15-28-11-9-23-21(16-28)20-3-1-4-24-25(20)29(23)10-2-12-31-24/h1,3-8,19,21,23H,2,9-13,15-16H2/t19?,21-,23-/m1/s1
InChIKeyZJHKRXGEWGSUBI-LNEVTVKDSA-N
XLogP4.23
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 139939399) is 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(C2=NOC(CN3CC[C@@H]4[C@H](C3)c3cccc5c3N4CCCS5)C2)cc1.
What is the InChIKey of 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is ZJHKRXGEWGSUBI-LNEVTVKDSA-N. The full InChI is InChI=1S/C25H26N4OS/c26-14-17-5-7-18(8-6-17)22-13-19(30-27-22)15-28-11-9-23-21(16-28)20-3-1-4-24-25(20)29(23)10-2-12-31-24/h1,3-8,19,21,23H,2,9-13,15-16H2/t19?,21-,23-/m1/s1.
What are the key properties of 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 430.58 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 139939399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).