N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide

C24H33N3O2 — CID 56774136

IUPACN-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@@H]2C[C@H](NC(=O)C3CCC3)C2(C)C)no1
InChIInChI=1S/C24H33N3O2/c1-24(2)19(13-22(24)25-23(28)18-10-7-11-18)12-20-14-21(29-26-20)16-27(3)15-17-8-5-4-6-9-17/h4-6,8-9,14,18-19,22H,7,10-13,15-16H2,1-3H3,(H,25,28)/t19-,22+/m1/s1
InChIKeyDNHWIZDSSSFEHX-KNQAVFIVSA-N
MW395.55 g/mol
LogP4.18
Rot. Bonds8

About N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide

N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide (PubChem CID 56774136) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
PubChem CID56774136
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC NameN-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@@H]2C[C@H](NC(=O)C3CCC3)C2(C)C)no1
InChIInChI=1S/C24H33N3O2/c1-24(2)19(13-22(24)25-23(28)18-10-7-11-18)12-20-14-21(29-26-20)16-27(3)15-17-8-5-4-6-9-17/h4-6,8-9,14,18-19,22H,7,10-13,15-16H2,1-3H3,(H,25,28)/t19-,22+/m1/s1
InChIKeyDNHWIZDSSSFEHX-KNQAVFIVSA-N
XLogP4.18
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-N-cyclobutyl-2,2-dimethylcyclobutan-1-amine
CID 56774137
N-[(1S,3S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
CID 56774179
N-[(1S,3S)-3-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclohexanecarboxamide
CID 56774112
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774375
methyl 2-[[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]amino]-2-oxoacetate
CID 56774343
N-benzyl-2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162978112
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 162796843
5-[[benzyl(methyl)amino]methyl]-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
CID 42122193
3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-N-cyclobutyloxetan-3-amine
CID 56775620
2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189
[5-[[[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]amino]methyl]furan-2-yl]methanol
CID 56774301
6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol
CID 163048202

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide (CID 56774136) is N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide is CN(Cc1ccccc1)Cc1cc(C[C@@H]2C[C@H](NC(=O)C3CCC3)C2(C)C)no1.
What is the InChIKey of N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide?
The InChIKey is DNHWIZDSSSFEHX-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-24(2)19(13-22(24)25-23(28)18-10-7-11-18)12-20-14-21(29-26-20)16-27(3)15-17-8-5-4-6-9-17/h4-6,8-9,14,18-19,22H,7,10-13,15-16H2,1-3H3,(H,25,28)/t19-,22+/m1/s1.
What are the key properties of N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide?
N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide is sourced from PubChem (CID 56774136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).