1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea

C28H31N7O3S — CID 71611895

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCCNC1(COc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C28H31N7O3S/c1-5-29-28(12-13-28)16-37-23-11-10-20-24(33-23)39-26-31-19(15-35(20)26)17-6-8-18(9-7-17)30-25(36)32-22-14-21(38-34-22)27(2,3)4/h6-11,14-15,29H,5,12-13,16H2,1-4H3,(H2,30,32,34,36)
InChIKeyMZRZUXHKGDVYKW-UHFFFAOYSA-N
MW545.67 g/mol
LogP6.06
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (PubChem CID 71611895) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
PubChem CID71611895
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCCNC1(COc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C28H31N7O3S/c1-5-29-28(12-13-28)16-37-23-11-10-20-24(33-23)39-26-31-19(15-35(20)26)17-6-8-18(9-7-17)30-25(36)32-22-14-21(38-34-22)27(2,3)4/h6-11,14-15,29H,5,12-13,16H2,1-4H3,(H2,30,32,34,36)
InChIKeyMZRZUXHKGDVYKW-UHFFFAOYSA-N
XLogP6.06
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea 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-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 71611895) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is CCNC1(COc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?
The InChIKey is MZRZUXHKGDVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-5-29-28(12-13-28)16-37-23-11-10-20-24(33-23)39-26-31-19(15-35(20)26)17-6-8-18(9-7-17)30-25(36)32-22-14-21(38-34-22)27(2,3)4/h6-11,14-15,29H,5,12-13,16H2,1-4H3,(H2,30,32,34,36).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea has a molecular weight of 545.67 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 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-[[1-(ethylamino)cyclopropyl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is sourced from PubChem (CID 71611895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).