5,5-dimethyl-N-(3-methylbutyl)-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

C19H24N4OS — CID 1136065

IUPAC5,5-dimethyl-N-(3-methylbutyl)-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)CCNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C19H24N4OS/c1-11(2)5-6-20-17-16-15(21-10-22-17)13-7-12-9-24-19(3,4)8-14(12)23-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyULIYRSOUUIYKNO-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.55
Rot. Bonds4

About 5,5-dimethyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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 1136065) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 5,5-dimethyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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 CID1136065
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name5,5-dimethyl-N-(3-methylbutyl)-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)CCNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C19H24N4OS/c1-11(2)5-6-20-17-16-15(21-10-22-17)13-7-12-9-24-19(3,4)8-14(12)23-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyULIYRSOUUIYKNO-UHFFFAOYSA-N
XLogP4.55
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-N-(3-methylbutyl)-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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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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 1136065) is 5,5-dimethyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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)CCNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 5,5-dimethyl-N-(3-methylbutyl)-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 ULIYRSOUUIYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-11(2)5-6-20-17-16-15(21-10-22-17)13-7-12-9-24-19(3,4)8-14(12)23-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3,(H,20,21,22).
What are the key properties of 5,5-dimethyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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 356.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(3-methylbutyl)-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 1136065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).