14-[2-(diethylamino)ethyl]-13-ethyl-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

C22H30N4O2S — CID 2959893

IUPAC14-[2-(diethylamino)ethyl]-13-ethyl-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
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC
InChIInChI=1S/C22H30N4O2S/c1-6-17-24-18-15-11-14-13-28-22(4,5)12-16(14)23-20(15)29-19(18)21(27)26(17)10-9-25(7-2)8-3/h11H,6-10,12-13H2,1-5H3
InChIKeyTVENUVYAZPGIJN-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.76
Rot. Bonds6

About 14-[2-(diethylamino)ethyl]-13-ethyl-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

14-[2-(diethylamino)ethyl]-13-ethyl-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 (PubChem CID 2959893) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-13-ethyl-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.

Molecular Properties

Compound Name14-[2-(diethylamino)ethyl]-13-ethyl-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
PubChem CID2959893
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name14-[2-(diethylamino)ethyl]-13-ethyl-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
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC
InChIInChI=1S/C22H30N4O2S/c1-6-17-24-18-15-11-14-13-28-22(4,5)12-16(14)23-20(15)29-19(18)21(27)26(17)10-9-25(7-2)8-3/h11H,6-10,12-13H2,1-5H3
InChIKeyTVENUVYAZPGIJN-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-[2-(diethylamino)ethyl]-13-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(diethylamino)ethyl]-13-ethyl-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?
The IUPAC name of 14-[2-(diethylamino)ethyl]-13-ethyl-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 2959893) is 14-[2-(diethylamino)ethyl]-13-ethyl-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.
What is the SMILES notation for 14-[2-(diethylamino)ethyl]-13-ethyl-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?
The canonical SMILES for 14-[2-(diethylamino)ethyl]-13-ethyl-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 is CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-13-ethyl-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?
The InChIKey is TVENUVYAZPGIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-17-24-18-15-11-14-13-28-22(4,5)12-16(14)23-20(15)29-19(18)21(27)26(17)10-9-25(7-2)8-3/h11H,6-10,12-13H2,1-5H3.
What are the key properties of 14-[2-(diethylamino)ethyl]-13-ethyl-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?
14-[2-(diethylamino)ethyl]-13-ethyl-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 has a molecular weight of 414.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-13-ethyl-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 is sourced from PubChem (CID 2959893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).