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

C28H33N9O3 — CID 123181344

IUPAC3-[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
SMILESCc1nc(-c2ncc(N3CCCC(NC4CCCCC4Nc4ncc(-c5cccc(C(N)=O)c5)o4)C3)cn2)no1
InChIInChI=1S/C28H33N9O3/c1-17-33-27(36-40-17)26-30-13-21(14-31-26)37-11-5-8-20(16-37)34-22-9-2-3-10-23(22)35-28-32-15-24(39-28)18-6-4-7-19(12-18)25(29)38/h4,6-7,12-15,20,22-23,34H,2-3,5,8-11,16H2,1H3,(H2,29,38)(H,32,35)
InChIKeyIYRBCOSOJPXOQO-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.57
Rot. Bonds8

About 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

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 (PubChem CID 123181344) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123181344
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name3-[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
SMILESCc1nc(-c2ncc(N3CCCC(NC4CCCCC4Nc4ncc(-c5cccc(C(N)=O)c5)o4)C3)cn2)no1
InChIInChI=1S/C28H33N9O3/c1-17-33-27(36-40-17)26-30-13-21(14-31-26)37-11-5-8-20(16-37)34-22-9-2-3-10-23(22)35-28-32-15-24(39-28)18-6-4-7-19(12-18)25(29)38/h4,6-7,12-15,20,22-23,34H,2-3,5,8-11,16H2,1H3,(H2,29,38)(H,32,35)
InChIKeyIYRBCOSOJPXOQO-UHFFFAOYSA-N
XLogP3.57
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

3-[2-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
N-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123933591
N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 71233144
methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233391
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
N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 158885496
1-N-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine
CID 123347790
N-methyl-3-[2-[[2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043382
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
methyl N-[3-[2-[[(1R)-2-[[(3S)-1-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 144513411
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-[[2-[[3-methyl-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 123296769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ncc(N3CCCC(NC4CCCCC4Nc4ncc(-c5cccc(C(N)=O)c5)o4)C3)cn2)no1.
What is the InChIKey of 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?
The InChIKey is IYRBCOSOJPXOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-17-33-27(36-40-17)26-30-13-21(14-31-26)37-11-5-8-20(16-37)34-22-9-2-3-10-23(22)35-28-32-15-24(39-28)18-6-4-7-19(12-18)25(29)38/h4,6-7,12-15,20,22-23,34H,2-3,5,8-11,16H2,1H3,(H2,29,38)(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 543.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123181344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).