14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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

C21H28N4O2S — CID 1414401

IUPAC14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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
SMILESCCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C21H28N4O2S/c1-6-24(7-2)8-9-25-13(3)22-17-15-10-14-12-27-21(4,5)11-16(14)23-19(15)28-18(17)20(25)26/h10H,6-9,11-12H2,1-5H3
InChIKeySXZDNVICNGCSCI-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.51
Rot. Bonds5

About 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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 1414401) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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 CID1414401
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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
SMILESCCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C21H28N4O2S/c1-6-24(7-2)8-9-25-13(3)22-17-15-10-14-12-27-21(4,5)11-16(14)23-19(15)28-18(17)20(25)26/h10H,6-9,11-12H2,1-5H3
InChIKeySXZDNVICNGCSCI-UHFFFAOYSA-N
XLogP3.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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 1414401) is 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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 CCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O.
What is the InChIKey of 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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 SXZDNVICNGCSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-6-24(7-2)8-9-25-13(3)22-17-15-10-14-12-27-21(4,5)11-16(14)23-19(15)28-18(17)20(25)26/h10H,6-9,11-12H2,1-5H3.
What are the key properties of 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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]-5,5,13-trimethyl-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 400.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(diethylamino)ethyl]-5,5,13-trimethyl-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 1414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).