5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene

C28H32N4O3S — CID 88972720

IUPAC5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene
SMILESCOc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)CON(C(C)(C)C)CCCC3
InChIInChI=1S/C28H32N4O3S/c1-28(2,3)32-10-6-5-7-19-22(16-35-32)31-11-8-18-13-23(33-4)21(27-30-9-12-34-27)14-20(18)26(31)25(19)24-15-29-17-36-24/h9,12-15,17H,5-8,10-11,16H2,1-4H3
InChIKeyKDLUOYPOHJNJFD-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.37
Rot. Bonds3

About 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene

5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene (PubChem CID 88972720) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene.

Molecular Properties

Compound Name5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene
PubChem CID88972720
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene
SMILESCOc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)CON(C(C)(C)C)CCCC3
InChIInChI=1S/C28H32N4O3S/c1-28(2,3)32-10-6-5-7-19-22(16-35-32)31-11-8-18-13-23(33-4)21(27-30-9-12-34-27)14-20(18)26(31)25(19)24-15-29-17-36-24/h9,12-15,17H,5-8,10-11,16H2,1-4H3
InChIKeyKDLUOYPOHJNJFD-UHFFFAOYSA-N
XLogP6.37
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene?
The IUPAC name of 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene (CID 88972720) is 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene.
What is the SMILES notation for 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene?
The canonical SMILES for 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene is COc1cc2c(cc1-c1ncco1)-c1c(-c3cncs3)c3c(n1CC2)CON(C(C)(C)C)CCCC3.
What is the InChIKey of 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene?
The InChIKey is KDLUOYPOHJNJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-28(2,3)32-10-6-5-7-19-22(16-35-32)31-11-8-18-13-23(33-4)21(27-30-9-12-34-27)14-20(18)26(31)25(19)24-15-29-17-36-24/h9,12-15,17H,5-8,10-11,16H2,1-4H3.
What are the key properties of 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene?
5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene has a molecular weight of 504.66 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-16-methoxy-15-(1,3-oxazol-2-yl)-11-(1,3-thiazol-5-yl)-4-oxa-1,5-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene is sourced from PubChem (CID 88972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).