[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C27H25N3O4S — CID 123263850

IUPAC[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ccccc3OC)C2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H25N3O4S/c1-32-22-9-3-4-10-23(22)34-20-16-30(17-20)27(31)19-12-13-21(24(15-19)33-2)29-35-25-11-5-7-18-8-6-14-28-26(18)25/h3-15,20,29H,16-17H2,1-2H3
InChIKeyFXRAYJJHIAYTOV-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.27
Rot. Bonds8

About [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 123263850) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID123263850
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ccccc3OC)C2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H25N3O4S/c1-32-22-9-3-4-10-23(22)34-20-16-30(17-20)27(31)19-12-13-21(24(15-19)33-2)29-35-25-11-5-7-18-8-6-14-28-26(18)25/h3-15,20,29H,16-17H2,1-2H3
InChIKeyFXRAYJJHIAYTOV-UHFFFAOYSA-N
XLogP5.27
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone with MolForge

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Related Compounds

pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
4-(3,4-dimethoxybenzoyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 55695804
(2,4-dimethylquinolin-7-yl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70774437
[4-(4-methylphenyl)phenyl]-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157244
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 123263850) is [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is COc1cc(C(=O)N2CC(Oc3ccccc3OC)C2)ccc1NSc1cccc2cccnc12.
What is the InChIKey of [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is FXRAYJJHIAYTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-32-22-9-3-4-10-23(22)34-20-16-30(17-20)27(31)19-12-13-21(24(15-19)33-2)29-35-25-11-5-7-18-8-6-14-28-26(18)25/h3-15,20,29H,16-17H2,1-2H3.
What are the key properties of [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 487.58 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 123263850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).