ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

C30H36N6O3 — CID 71233178

IUPACethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C#N)cc4)C3)o2)c1
InChIInChI=1S/C30H36N6O3/c1-2-38-30(37)34-23-8-5-7-22(17-23)28-19-32-29(39-28)35-27-11-4-3-10-26(27)33-24-9-6-16-36(20-24)25-14-12-21(18-31)13-15-25/h5,7-8,12-15,17,19,24,26-27,33H,2-4,6,9-11,16,20H2,1H3,(H,32,35)(H,34,37)/t24-,26+,27+/m0/s1
InChIKeyHSGDBBJEOZHQOU-WYMJOSIYSA-N
MW528.66 g/mol
LogP5.76
Rot. Bonds8

About ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate (PubChem CID 71233178) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
PubChem CID71233178
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Nameethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C#N)cc4)C3)o2)c1
InChIInChI=1S/C30H36N6O3/c1-2-38-30(37)34-23-8-5-7-22(17-23)28-19-32-29(39-28)35-27-11-4-3-10-26(27)33-24-9-6-16-36(20-24)25-14-12-21(18-31)13-15-25/h5,7-8,12-15,17,19,24,26-27,33H,2-4,6,9-11,16,20H2,1H3,(H,32,35)(H,34,37)/t24-,26+,27+/m0/s1
InChIKeyHSGDBBJEOZHQOU-WYMJOSIYSA-N
XLogP5.76
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

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
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
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-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
ethyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 147744158
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
2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 123986104
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
(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 86690219
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-cyclopropyl-3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123933591
trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233149

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of 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) is ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is CCOC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C#N)cc4)C3)o2)c1.
What is the InChIKey of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?
The InChIKey is HSGDBBJEOZHQOU-WYMJOSIYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-2-38-30(37)34-23-8-5-7-22(17-23)28-19-32-29(39-28)35-27-11-4-3-10-26(27)33-24-9-6-16-36(20-24)25-14-12-21(18-31)13-15-25/h5,7-8,12-15,17,19,24,26-27,33H,2-4,6,9-11,16,20H2,1H3,(H,32,35)(H,34,37)/t24-,26+,27+/m0/s1.
What are the key properties of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?
ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate has a molecular weight of 528.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 71233178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).