1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one

C21H38FN5O3 — CID 177106665

IUPAC1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C2NOC(C3CC(F)C(CN)C(NC4COC4)C3)N2)CC1
InChIInChI=1S/C21H38FN5O3/c1-12(2)21(28)27-5-3-13(4-6-27)19-25-20(30-26-19)14-7-17(22)16(9-23)18(8-14)24-15-10-29-11-15/h12-20,24-26H,3-11,23H2,1-2H3
InChIKeySRTJMIJTTFYCIZ-UHFFFAOYSA-N
MW427.57 g/mol
LogP0.34
Rot. Bonds6

About 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 177106665) has the molecular formula C21H38FN5O3 and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID177106665
Molecular FormulaC21H38FN5O3
Molecular Weight427.57 g/mol
Exact Mass427.30
IUPAC Name1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C2NOC(C3CC(F)C(CN)C(NC4COC4)C3)N2)CC1
InChIInChI=1S/C21H38FN5O3/c1-12(2)21(28)27-5-3-13(4-6-27)19-25-20(30-26-19)14-7-17(22)16(9-23)18(8-14)24-15-10-29-11-15/h12-20,24-26H,3-11,23H2,1-2H3
InChIKeySRTJMIJTTFYCIZ-UHFFFAOYSA-N
XLogP0.34
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-methyl-1-[4-[5-[2-(oxetan-3-ylamino)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]propan-1-one
CID 142573497
1-[4-[5-[4-fluoro-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 154625987
2-methyl-1-[4-[5-[2-(oxetan-3-ylamino)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperazin-1-yl]propan-1-one
CID 142573600
methyl 4-[5-[4-fluoro-1-(oxolan-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626002
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 43747838
methyl 4-[5-[5-fluoro-2-(oxolan-3-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626016
propan-2-yl 4-[5-[1-(oxetan-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrazolo[4,3-b]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 177106669
2-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]propan-1-one
CID 43747822
2-methyl-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 43747773
2-methylpropyl N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamate
CID 108567264
2-methyl-1-[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]propan-1-one
CID 169054534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 177106665) is 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(C2NOC(C3CC(F)C(CN)C(NC4COC4)C3)N2)CC1.
What is the InChIKey of 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is SRTJMIJTTFYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38FN5O3/c1-12(2)21(28)27-5-3-13(4-6-27)19-25-20(30-26-19)14-7-17(22)16(9-23)18(8-14)24-15-10-29-11-15/h12-20,24-26H,3-11,23H2,1-2H3.
What are the key properties of 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 427.57 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(aminomethyl)-3-fluoro-5-(oxetan-3-ylamino)cyclohexyl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 177106665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).