4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

C28H30N4O3S — CID 58124896

IUPAC4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C28H30N4O3S/c1-28(2,3)32-10-6-5-7-18-23(22-15-29-16-36-22)24-19-14-20(26-30-9-12-35-26)21(34-4)13-17(19)8-11-31(24)25(18)27(32)33/h9,12-16H,5-8,10-11H2,1-4H3
InChIKeyGUIQNZRPIHMQBH-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.08
Rot. Bonds3

About 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (PubChem CID 58124896) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.

Molecular Properties

Compound Name4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
PubChem CID58124896
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C28H30N4O3S/c1-28(2,3)32-10-6-5-7-18-23(22-15-29-16-36-22)24-19-14-20(26-30-9-12-35-26)21(34-4)13-17(19)8-11-31(24)25(18)27(32)33/h9,12-16H,5-8,10-11H2,1-4H3
InChIKeyGUIQNZRPIHMQBH-UHFFFAOYSA-N
XLogP6.08
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The IUPAC name of 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (CID 58124896) is 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.
What is the SMILES notation for 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The canonical SMILES for 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is COc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3.
What is the InChIKey of 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The InChIKey is GUIQNZRPIHMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-28(2,3)32-10-6-5-7-18-23(22-15-29-16-36-22)24-19-14-20(26-30-9-12-35-26)21(34-4)13-17(19)8-11-31(24)25(18)27(32)33/h9,12-16H,5-8,10-11H2,1-4H3.
What are the key properties of 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one has a molecular weight of 502.64 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-15-methoxy-14-(1,3-oxazol-2-yl)-10-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is sourced from PubChem (CID 58124896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).