5,5-dimethyl-N-(2-methylpropyl)-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

C18H22N4OS — CID 717907

IUPAC5,5-dimethyl-N-(2-methylpropyl)-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
SMILESCC(C)CNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-10(2)7-19-16-15-14(20-9-21-16)12-5-11-8-23-18(3,4)6-13(11)22-17(12)24-15/h5,9-10H,6-8H2,1-4H3,(H,19,20,21)
InChIKeyIZLHYAQTDUKBEK-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.16
Rot. Bonds3

About 5,5-dimethyl-N-(2-methylpropyl)-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

5,5-dimethyl-N-(2-methylpropyl)-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 (PubChem CID 717907) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-methylpropyl)-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.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-methylpropyl)-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
PubChem CID717907
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5,5-dimethyl-N-(2-methylpropyl)-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
SMILESCC(C)CNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-10(2)7-19-16-15-14(20-9-21-16)12-5-11-8-23-18(3,4)6-13(11)22-17(12)24-15/h5,9-10H,6-8H2,1-4H3,(H,19,20,21)
InChIKeyIZLHYAQTDUKBEK-UHFFFAOYSA-N
XLogP4.16
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-N-(2-methylpropyl)-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 with MolForge

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Related Compounds

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CID 1909727
1-Isobutoxy-3,8,8-trimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluorene
CID 1506794
(8,8-Dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-ylsulfanyl)-acetic acid
CID 1950282
2,2-Dimethyl-8-piperazin-1-yl-5-pyrrolidin-1-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluore ne
CID 3959621
2-[(8,8-Dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-D][1,2,3]triazin-4-YL)(2-hydroxyethyl)amino]-1-ethanol
CID 4919580
4-(ethylsulfanyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 804199
(2,2-Dimethyl-5-morpholin-4-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(2-morpholin-4-yl-ethyl)-amine
CID 3713518
2,2-Dimethyl-5-morpholino-N-(pyridin-3-ylmethyl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CID 4254532
2-ethyl-2-methyl-5-morpholino-N-(2-morpholinoethyl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CID 4316226
4,4-dimethyl-8-morpholin-4-yl-N-(2-piperidin-1-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 11525902
8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
CID 11532316
1-[3-[(4,4-Dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propyl]pyrrolidin-2-one
CID 11540543

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2-methylpropyl)-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?
The IUPAC name of 5,5-dimethyl-N-(2-methylpropyl)-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 717907) is 5,5-dimethyl-N-(2-methylpropyl)-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.
What is the SMILES notation for 5,5-dimethyl-N-(2-methylpropyl)-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?
The canonical SMILES for 5,5-dimethyl-N-(2-methylpropyl)-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 is CC(C)CNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 5,5-dimethyl-N-(2-methylpropyl)-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?
The InChIKey is IZLHYAQTDUKBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-10(2)7-19-16-15-14(20-9-21-16)12-5-11-8-23-18(3,4)6-13(11)22-17(12)24-15/h5,9-10H,6-8H2,1-4H3,(H,19,20,21).
What are the key properties of 5,5-dimethyl-N-(2-methylpropyl)-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?
5,5-dimethyl-N-(2-methylpropyl)-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 has a molecular weight of 342.47 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-methylpropyl)-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 is sourced from PubChem (CID 717907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).