N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide

C24H25ClN2O3 — CID 144608740

IUPACN-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc(C2CC(COc3ccc(-c4ccccc4)cc3Cl)C2)no1
InChIInChI=1S/C24H25ClN2O3/c1-15(26-16(2)28)24-13-22(27-30-24)20-10-17(11-20)14-29-23-9-8-19(12-21(23)25)18-6-4-3-5-7-18/h3-9,12-13,15,17,20H,10-11,14H2,1-2H3,(H,26,28)/t15-,17?,20?/m0/s1
InChIKeyZTBOWEBMQIDEMO-FVWXCPNNSA-N
MW424.93 g/mol
LogP5.76
Rot. Bonds7

About N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide

N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide (PubChem CID 144608740) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide
PubChem CID144608740
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC NameN-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cc(C2CC(COc3ccc(-c4ccccc4)cc3Cl)C2)no1
InChIInChI=1S/C24H25ClN2O3/c1-15(26-16(2)28)24-13-22(27-30-24)20-10-17(11-20)14-29-23-9-8-19(12-21(23)25)18-6-4-3-5-7-18/h3-9,12-13,15,17,20H,10-11,14H2,1-2H3,(H,26,28)/t15-,17?,20?/m0/s1
InChIKeyZTBOWEBMQIDEMO-FVWXCPNNSA-N
XLogP5.76
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide (CID 144608740) is N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide is CC(=O)N[C@@H](C)c1cc(C2CC(COc3ccc(-c4ccccc4)cc3Cl)C2)no1.
What is the InChIKey of N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide?
The InChIKey is ZTBOWEBMQIDEMO-FVWXCPNNSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-15(26-16(2)28)24-13-22(27-30-24)20-10-17(11-20)14-29-23-9-8-19(12-21(23)25)18-6-4-3-5-7-18/h3-9,12-13,15,17,20H,10-11,14H2,1-2H3,(H,26,28)/t15-,17?,20?/m0/s1.
What are the key properties of N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide?
N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide has a molecular weight of 424.93 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-[(2-chloro-4-phenylphenoxy)methyl]cyclobutyl]-1,2-oxazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 144608740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).