[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

C22H28F2N4O4 — CID 175295666

IUPAC[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C22H28F2N4O4/c1-12-10-28(8-7-26-12)21(29)18-19(13(2)25)32-20(27-18)15-5-6-16(31-22(23)24)17(9-15)30-11-14-3-4-14/h5-6,9,12-14,22,26H,3-4,7-8,10-11,25H2,1-2H3/t12-,13?/m1/s1
InChIKeyOETCACXTEMYDPS-PZORYLMUSA-N
MW450.49 g/mol
LogP3.19
Rot. Bonds8

About [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 175295666) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID175295666
Molecular FormulaC22H28F2N4O4
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C22H28F2N4O4/c1-12-10-28(8-7-26-12)21(29)18-19(13(2)25)32-20(27-18)15-5-6-16(31-22(23)24)17(9-15)30-11-14-3-4-14/h5-6,9,12-14,22,26H,3-4,7-8,10-11,25H2,1-2H3/t12-,13?/m1/s1
InChIKeyOETCACXTEMYDPS-PZORYLMUSA-N
XLogP3.19
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride
CID 174786971
ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
CID 118934968
methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
CID 118934953
methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 118935040
methyl 1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 118934864
N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide
CID 118934849
propan-2-yl N-[1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]carbamate
CID 118934814
[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-carbamoylpiperazin-1-yl] acetate;hydrochloride
CID 174909476
N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide;hydrochloride
CID 174786925
propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 118935041
N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide;hydrochloride
CID 174786991
[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride
CID 175320281

Frequently Asked Questions

What is the IUPAC name of [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 175295666) is [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCN[C@H](C)C1.
What is the InChIKey of [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is OETCACXTEMYDPS-PZORYLMUSA-N. The full InChI is InChI=1S/C22H28F2N4O4/c1-12-10-28(8-7-26-12)21(29)18-19(13(2)25)32-20(27-18)15-5-6-16(31-22(23)24)17(9-15)30-11-14-3-4-14/h5-6,9,12-14,22,26H,3-4,7-8,10-11,25H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 450.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 175295666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).