5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

C15H15N3OS — CID 156739202

IUPAC5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C15H15N3OS/c1-8-13-12(17-7-16-8)10-4-9-6-19-15(2,3)5-11(9)18-14(10)20-13/h4,7H,5-6H2,1-3H3
InChIKeyKAUKVAQFGNNUGB-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.40
Rot. Bonds

About 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 156739202) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID156739202
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C15H15N3OS/c1-8-13-12(17-7-16-8)10-4-9-6-19-15(2,3)5-11(9)18-14(10)20-13/h4,7H,5-6H2,1-3H3
InChIKeyKAUKVAQFGNNUGB-UHFFFAOYSA-N
XLogP3.40
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 712872
15-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 7441184
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
CID 1390988
5,5-dimethyl-N-[(2R)-1-phenylpropan-2-yl]-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 1214027
15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 2009258
5,5,13-trimethyl-N,N-dipropyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 3142715
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
CID 156739206
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959
3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium
CID 7005313
14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655022
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115

Frequently Asked Questions

What is the IUPAC name of 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (CID 156739202) is 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is Cc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is KAUKVAQFGNNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-8-13-12(17-7-16-8)10-4-9-6-19-15(2,3)5-11(9)18-14(10)20-13/h4,7H,5-6H2,1-3H3.
What are the key properties of 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 285.37 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 156739202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).