benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate

C21H18ClN3O4 — CID 146024142

IUPACbenzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate
SMILESO=C(NC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C1)OCc1ccccc1
InChIInChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)19-10-18(24-29-19)20(26)25-11-17(12-25)23-21(27)28-13-14-4-2-1-3-5-14/h1-10,17H,11-13H2,(H,23,27)
InChIKeyGYIUVSHHWLBZQQ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.75
Rot. Bonds5

About benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate

benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate (PubChem CID 146024142) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate
PubChem CID146024142
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Namebenzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate
SMILESO=C(NC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C1)OCc1ccccc1
InChIInChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)19-10-18(24-29-19)20(26)25-11-17(12-25)23-21(27)28-13-14-4-2-1-3-5-14/h1-10,17H,11-13H2,(H,23,27)
InChIKeyGYIUVSHHWLBZQQ-UHFFFAOYSA-N
XLogP3.75
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 17252730
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
benzyl N-[1-(quinoxaline-6-carbonyl)azetidin-3-yl]carbamate
CID 146024090
benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate
CID 146024157
N-(1-carbamoylazetidin-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 146022950
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 15997087
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
CID 16869606
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 72934559
5-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide
CID 57383583
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate (CID 146024142) is benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate is O=C(NC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is GYIUVSHHWLBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-16-8-6-15(7-9-16)19-10-18(24-29-19)20(26)25-11-17(12-25)23-21(27)28-13-14-4-2-1-3-5-14/h1-10,17H,11-13H2,(H,23,27).
What are the key properties of benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate?
benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 411.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 146024142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).