(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one

C24H26N2O3S — CID 152814463

IUPAC(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4ccns4)cc3)C2)cc1
InChIInChI=1S/C24H26N2O3S/c1-3-28-20-10-6-19(7-11-20)26-15-22(16-26)29-21-8-4-18(5-9-21)17(2)14-23(27)24-12-13-25-30-24/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m1/s1
InChIKeySSCHQKDVTCTGKD-QGZVFWFLSA-N
MW422.55 g/mol
LogP5.19
Rot. Bonds9

About (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one

(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one (PubChem CID 152814463) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one
PubChem CID152814463
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4ccns4)cc3)C2)cc1
InChIInChI=1S/C24H26N2O3S/c1-3-28-20-10-6-19(7-11-20)26-15-22(16-26)29-21-8-4-18(5-9-21)17(2)14-23(27)24-12-13-25-30-24/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m1/s1
InChIKeySSCHQKDVTCTGKD-QGZVFWFLSA-N
XLogP5.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
CID 78136916
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-2-fluoroacetamide
CID 123494254
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123286247
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
(4R)-4-[4-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 157482261
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
2-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123697575
(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 146707123
(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide
CID 158833109
N-[1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123555174

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one?
The IUPAC name of (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one (CID 152814463) is (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one.
What is the SMILES notation for (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one?
The canonical SMILES for (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one is CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4ccns4)cc3)C2)cc1.
What is the InChIKey of (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one?
The InChIKey is SSCHQKDVTCTGKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-3-28-20-10-6-19(7-11-20)26-15-22(16-26)29-21-8-4-18(5-9-21)17(2)14-23(27)24-12-13-25-30-24/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one?
(3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one has a molecular weight of 422.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]-1-(1,2-thiazol-5-yl)butan-1-one is sourced from PubChem (CID 152814463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).