1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one

C31H34N4O4S — CID 158091420

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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(-c3cc4sc5cc(OCCN6CCOCC6)cnc5n4c3)cc2)no1
InChIInChI=1S/C31H34N4O4S/c1-31(2,3)28-17-24(33-39-28)16-25(36)14-21-4-6-22(7-5-21)23-15-29-35(20-23)30-27(40-29)18-26(19-32-30)38-13-10-34-8-11-37-12-9-34/h4-7,15,17-20H,8-14,16H2,1-3H3
InChIKeyNBKUDMAFTGHKOE-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.57
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (PubChem CID 158091420) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
PubChem CID158091420
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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(-c3cc4sc5cc(OCCN6CCOCC6)cnc5n4c3)cc2)no1
InChIInChI=1S/C31H34N4O4S/c1-31(2,3)28-17-24(33-39-28)16-25(36)14-21-4-6-22(7-5-21)23-15-29-35(20-23)30-27(40-29)18-26(19-32-30)38-13-10-34-8-11-37-12-9-34/h4-7,15,17-20H,8-14,16H2,1-3H3
InChIKeyNBKUDMAFTGHKOE-UHFFFAOYSA-N
XLogP5.57
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (CID 158091420) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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(-c3cc4sc5cc(OCCN6CCOCC6)cnc5n4c3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The InChIKey is NBKUDMAFTGHKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-31(2,3)28-17-24(33-39-28)16-25(36)14-21-4-6-22(7-5-21)23-15-29-35(20-23)30-27(40-29)18-26(19-32-30)38-13-10-34-8-11-37-12-9-34/h4-7,15,17-20H,8-14,16H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one has a molecular weight of 558.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 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-morpholin-4-ylethoxy)-7-thia-2,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one is sourced from PubChem (CID 158091420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).