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

C29H31N5O3S — CID 159464615

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OC[C@@H]5CCNC5)ccc34)cc2)no1
InChIInChI=1S/C29H31N5O3S/c1-29(2,3)25-14-21(33-37-25)13-22(35)12-18-4-6-20(7-5-18)23-16-34-24-8-9-26(32-27(24)38-28(34)31-23)36-17-19-10-11-30-15-19/h4-9,14,16,19,30H,10-13,15,17H2,1-3H3/t19-/m1/s1
InChIKeyJDPWWLLSBFJEDY-LJQANCHMSA-N
MW529.67 g/mol
LogP5.24
Rot. Bonds8

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (PubChem CID 159464615) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
PubChem CID159464615
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OC[C@@H]5CCNC5)ccc34)cc2)no1
InChIInChI=1S/C29H31N5O3S/c1-29(2,3)25-14-21(33-37-25)13-22(35)12-18-4-6-20(7-5-18)23-16-34-24-8-9-26(32-27(24)38-28(34)31-23)36-17-19-10-11-30-15-19/h4-9,14,16,19,30H,10-13,15,17H2,1-3H3/t19-/m1/s1
InChIKeyJDPWWLLSBFJEDY-LJQANCHMSA-N
XLogP5.24
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one with MolForge

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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]urea
CID 71598723
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(diethylamino)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 71610802
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 71611474
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
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
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 71612157
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
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 71612524
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(piperidin-4-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 89665463
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[1-(methylamino)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 89665505
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
CID 89665535
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-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]urea
CID 89665592

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one (CID 159464615) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(-c3cn4c(n3)sc3nc(OC[C@@H]5CCNC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
The InChIKey is JDPWWLLSBFJEDY-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-29(2,3)25-14-21(33-37-25)13-22(35)12-18-4-6-20(7-5-18)23-16-34-24-8-9-26(32-27(24)38-28(34)31-23)36-17-19-10-11-30-15-19/h4-9,14,16,19,30H,10-13,15,17H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one has a molecular weight of 529.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 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-[[(3R)-pyrrolidin-3-yl]methoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]propan-2-one is sourced from PubChem (CID 159464615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).