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

C29H33N7O3S — CID 71612281

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCN1CCC(COc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C29H33N7O3S/c1-29(2,3)23-15-24(34-39-23)32-27(37)30-20-7-5-19(6-8-20)21-16-36-22-9-10-25(33-26(22)40-28(36)31-21)38-17-18-11-13-35(4)14-12-18/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37)
InChIKeyCGZSEZRGWUHSRP-UHFFFAOYSA-N
MW559.70 g/mol
LogP6.26
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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 71612281) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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 CID71612281
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCN1CCC(COc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C29H33N7O3S/c1-29(2,3)23-15-24(34-39-23)32-27(37)30-20-7-5-19(6-8-20)21-16-36-22-9-10-25(33-26(22)40-28(36)31-21)38-17-18-11-13-35(4)14-12-18/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37)
InChIKeyCGZSEZRGWUHSRP-UHFFFAOYSA-N
XLogP6.26
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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 71612281) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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 CN1CCC(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-methylpiperidin-4-yl)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 CGZSEZRGWUHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-29(2,3)23-15-24(34-39-23)32-27(37)30-20-7-5-19(6-8-20)21-16-36-22-9-10-25(33-26(22)40-28(36)31-21)38-17-18-11-13-35(4)14-12-18/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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 559.70 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 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-methylpiperidin-4-yl)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 71612281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).