1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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

C33H33N7O3S — CID 71612035

IUPAC1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5(NCc6ccccc6)CC5)ccc34)cc2)no1
InChIInChI=1S/C33H33N7O3S/c1-32(2,3)26-17-27(39-43-26)37-30(41)35-23-11-9-22(10-12-23)24-19-40-25-13-14-28(38-29(25)44-31(40)36-24)42-20-33(15-16-33)34-18-21-7-5-4-6-8-21/h4-14,17,19,34H,15-16,18,20H2,1-3H3,(H2,35,37,39,41)
InChIKeyLOZZOVJSKUEYPC-UHFFFAOYSA-N
MW607.74 g/mol
LogP7.24
Rot. Bonds9

About 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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 71612035) has the molecular formula C33H33N7O3S and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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 CID71612035
Molecular FormulaC33H33N7O3S
Molecular Weight607.74 g/mol
Exact Mass607.24
IUPAC Name1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5(NCc6ccccc6)CC5)ccc34)cc2)no1
InChIInChI=1S/C33H33N7O3S/c1-32(2,3)26-17-27(39-43-26)37-30(41)35-23-11-9-22(10-12-23)24-19-40-25-13-14-28(38-29(25)44-31(40)36-24)42-20-33(15-16-33)34-18-21-7-5-4-6-8-21/h4-14,17,19,34H,15-16,18,20H2,1-3H3,(H2,35,37,39,41)
InChIKeyLOZZOVJSKUEYPC-UHFFFAOYSA-N
XLogP7.24
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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 71612035) is 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5(NCc6ccccc6)CC5)ccc34)cc2)no1.
What is the InChIKey of 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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 LOZZOVJSKUEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3S/c1-32(2,3)26-17-27(39-43-26)37-30(41)35-23-11-9-22(10-12-23)24-19-40-25-13-14-28(38-29(25)44-31(40)36-24)42-20-33(15-16-33)34-18-21-7-5-4-6-8-21/h4-14,17,19,34H,15-16,18,20H2,1-3H3,(H2,35,37,39,41).
What are the key properties of 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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-[[1-(benzylamino)cyclopropyl]methoxy]-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 607.74 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[[1-(benzylamino)cyclopropyl]methoxy]-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 71612035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).