[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C21H19ClN2O4 — CID 22575715

IUPAC[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccc(Cl)cc3)c2c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H19ClN2O4/c22-16-4-1-14(2-5-16)19-17-13-15(3-6-18(17)23-28-19)20(25)24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12H2
InChIKeySPMXNTGPTUQTDY-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.13
Rot. Bonds2

About [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 22575715) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID22575715
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccc(Cl)cc3)c2c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H19ClN2O4/c22-16-4-1-14(2-5-16)19-17-13-15(3-6-18(17)23-28-19)20(25)24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12H2
InChIKeySPMXNTGPTUQTDY-UHFFFAOYSA-N
XLogP4.13
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
N-(5-chloro-2-pyridinyl)-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)piperidine-4-carboxamide
CID 55931661
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
(4-cyclohexylpiperazin-1-yl)-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]methanone
CID 46350563
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 110316706
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 22575715) is [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1ccc2noc(-c3ccc(Cl)cc3)c2c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is SPMXNTGPTUQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-16-4-1-14(2-5-16)19-17-13-15(3-6-18(17)23-28-19)20(25)24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12H2.
What are the key properties of [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 398.85 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 22575715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).