1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one

C31H35N5O3S — CID 159943358

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OCCC5CCNCC5)ccc34)cc2)no1
InChIInChI=1S/C31H35N5O3S/c1-31(2,3)27-18-23(35-39-27)17-24(37)16-21-4-6-22(7-5-21)25-19-36-26-8-9-28(34-29(26)40-30(36)33-25)38-15-12-20-10-13-32-14-11-20/h4-9,18-20,32H,10-17H2,1-3H3
InChIKeySQLINFBJHCFJID-UHFFFAOYSA-N
MW557.72 g/mol
LogP6.02
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (PubChem CID 159943358) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
PubChem CID159943358
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OCCC5CCNCC5)ccc34)cc2)no1
InChIInChI=1S/C31H35N5O3S/c1-31(2,3)27-18-23(35-39-27)17-24(37)16-21-4-6-22(7-5-21)25-19-36-26-8-9-28(34-29(26)40-30(36)33-25)38-15-12-20-10-13-32-14-11-20/h4-9,18-20,32H,10-17H2,1-3H3
InChIKeySQLINFBJHCFJID-UHFFFAOYSA-N
XLogP6.02
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (CID 159943358) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OCCC5CCNCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The InChIKey is SQLINFBJHCFJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-31(2,3)27-18-23(35-39-27)17-24(37)16-21-4-6-22(7-5-21)25-19-36-26-8-9-28(34-29(26)40-30(36)33-25)38-15-12-20-10-13-32-14-11-20/h4-9,18-20,32H,10-17H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one has a molecular weight of 557.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperidin-4-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one is sourced from PubChem (CID 159943358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).