3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C28H31N7O2 — CID 158430194

IUPAC3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESN#Cc1cnc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5cccc(C(N)=O)c5)o4)[C@H]2C3)nc1
InChIInChI=1S/C28H31N7O2/c29-12-18-13-31-27(32-14-18)35-16-17-8-22(24(35)9-17)10-19-4-1-2-7-23(19)34-28-33-15-25(37-28)20-5-3-6-21(11-20)26(30)36/h3,5-6,11,13-15,17,19,22-24H,1-2,4,7-10,16H2,(H2,30,36)(H,33,34)/t17-,19+,22-,23-,24-/m1/s1
InChIKeyHBOFPQBIEFAYGC-BAKSZIAMSA-N
MW497.60 g/mol
LogP4.38
Rot. Bonds7

About 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 158430194) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
PubChem CID158430194
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESN#Cc1cnc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5cccc(C(N)=O)c5)o4)[C@H]2C3)nc1
InChIInChI=1S/C28H31N7O2/c29-12-18-13-31-27(32-14-18)35-16-17-8-22(24(35)9-17)10-19-4-1-2-7-23(19)34-28-33-15-25(37-28)20-5-3-6-21(11-20)26(30)36/h3,5-6,11,13-15,17,19,22-24H,1-2,4,7-10,16H2,(H2,30,36)(H,33,34)/t17-,19+,22-,23-,24-/m1/s1
InChIKeyHBOFPQBIEFAYGC-BAKSZIAMSA-N
XLogP4.38
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
CID 159950672
3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 162111209
3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 147789775
3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 147872636
3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 162186591
methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 147355002
3-(2-amino-1,3-oxazol-5-yl)benzamide;6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-4-carbonitrile;cyclohexanamine
CID 144513292
3-[2-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233178
3-[2-[[2-[[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123181344
N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 159189875
3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 144513267

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The IUPAC name of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 158430194) is 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is N#Cc1cnc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5cccc(C(N)=O)c5)o4)[C@H]2C3)nc1.
What is the InChIKey of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The InChIKey is HBOFPQBIEFAYGC-BAKSZIAMSA-N. The full InChI is InChI=1S/C28H31N7O2/c29-12-18-13-31-27(32-14-18)35-16-17-8-22(24(35)9-17)10-19-4-1-2-7-23(19)34-28-33-15-25(37-28)20-5-3-6-21(11-20)26(30)36/h3,5-6,11,13-15,17,19,22-24H,1-2,4,7-10,16H2,(H2,30,36)(H,33,34)/t17-,19+,22-,23-,24-/m1/s1.
What are the key properties of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 158430194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).