benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C25H24F3N5O3S — CID 151582429

IUPACbenzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1
InChIInChI=1S/C25H24F3N5O3S/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15/h1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyQGTYRVCKJDDNKD-KSZLIROESA-N
MW531.56 g/mol
LogP5.83
Rot. Bonds7

About benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 151582429) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID151582429
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC Namebenzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1
InChIInChI=1S/C25H24F3N5O3S/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15/h1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyQGTYRVCKJDDNKD-KSZLIROESA-N
XLogP5.83
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 151582429) is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is QGTYRVCKJDDNKD-KSZLIROESA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15/h1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32)/t16-,17+,18-/m0/s1.
What are the key properties of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 531.56 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 151582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).