1-[4-[10-[(1-aminocyclopropyl)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

C26H27N7O3S — CID 71611894

IUPAC1-[4-[10-[(1-aminocyclopropyl)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(N)CC5)ccc34)cc2)no1
InChIInChI=1S/C26H27N7O3S/c1-25(2,3)19-12-20(32-36-19)30-23(34)28-16-6-4-15(5-7-16)17-13-33-18-8-9-21(35-14-26(27)10-11-26)31-22(18)37-24(33)29-17/h4-9,12-13H,10-11,14,27H2,1-3H3,(H2,28,30,32,34)
InChIKeyAWAWDBSSCRYBAO-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-[10-[(1-aminocyclopropyl)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-aminocyclopropyl)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 71611894) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[4-[10-[(1-aminocyclopropyl)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-aminocyclopropyl)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 CID71611894
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name1-[4-[10-[(1-aminocyclopropyl)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(N)CC5)ccc34)cc2)no1
InChIInChI=1S/C26H27N7O3S/c1-25(2,3)19-12-20(32-36-19)30-23(34)28-16-6-4-15(5-7-16)17-13-33-18-8-9-21(35-14-26(27)10-11-26)31-22(18)37-24(33)29-17/h4-9,12-13H,10-11,14,27H2,1-3H3,(H2,28,30,32,34)
InChIKeyAWAWDBSSCRYBAO-UHFFFAOYSA-N
XLogP5.41
TPSA132.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[10-[(1-aminocyclopropyl)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-aminocyclopropyl)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-aminocyclopropyl)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 71611894) is 1-[4-[10-[(1-aminocyclopropyl)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-aminocyclopropyl)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-aminocyclopropyl)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(N)CC5)ccc34)cc2)no1.
What is the InChIKey of 1-[4-[10-[(1-aminocyclopropyl)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 AWAWDBSSCRYBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-25(2,3)19-12-20(32-36-19)30-23(34)28-16-6-4-15(5-7-16)17-13-33-18-8-9-21(35-14-26(27)10-11-26)31-22(18)37-24(33)29-17/h4-9,12-13H,10-11,14,27H2,1-3H3,(H2,28,30,32,34).
What are the key properties of 1-[4-[10-[(1-aminocyclopropyl)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-aminocyclopropyl)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 517.62 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[(1-aminocyclopropyl)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 71611894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).