1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C30H32N8O4S — CID 121299385

IUPAC1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(=O)N1C[C@@H]2C1CN2CCOc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C30H32N8O4S/c1-17(39)37-16-22-23(37)15-36(22)11-12-41-26-10-9-21-27(34-26)43-29-32-20(14-38(21)29)18-5-7-19(8-6-18)31-28(40)33-25-13-24(42-35-25)30(2,3)4/h5-10,13-14,22-23H,11-12,15-16H2,1-4H3,(H2,31,33,35,40)/t22-,23?/m1/s1
InChIKeyGMECFBOGQROBBC-WTQRLHSKSA-N
MW600.71 g/mol
LogP4.83
Rot. Bonds7

About 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 121299385) has the molecular formula C30H32N8O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID121299385
Molecular FormulaC30H32N8O4S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC Name1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(=O)N1C[C@@H]2C1CN2CCOc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C30H32N8O4S/c1-17(39)37-16-22-23(37)15-36(22)11-12-41-26-10-9-21-27(34-26)43-29-32-20(14-38(21)29)18-5-7-19(8-6-18)31-28(40)33-25-13-24(42-35-25)30(2,3)4/h5-10,13-14,22-23H,11-12,15-16H2,1-4H3,(H2,31,33,35,40)/t22-,23?/m1/s1
InChIKeyGMECFBOGQROBBC-WTQRLHSKSA-N
XLogP4.83
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 121299385) is 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(=O)N1C[C@@H]2C1CN2CCOc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.
What is the InChIKey of 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is GMECFBOGQROBBC-WTQRLHSKSA-N. The full InChI is InChI=1S/C30H32N8O4S/c1-17(39)37-16-22-23(37)15-36(22)11-12-41-26-10-9-21-27(34-26)43-29-32-20(14-38(21)29)18-5-7-19(8-6-18)31-28(40)33-25-13-24(42-35-25)30(2,3)4/h5-10,13-14,22-23H,11-12,15-16H2,1-4H3,(H2,31,33,35,40)/t22-,23?/m1/s1.
What are the key properties of 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 600.71 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[2-[(1R)-5-acetyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 121299385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).