[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone

C22H26N2O2S — CID 119099952

IUPAC[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CC(N2CCc3sccc3C2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H26N2O2S/c25-21(22(8-11-26-12-9-22)18-4-2-1-3-5-18)24-15-19(16-24)23-10-6-20-17(14-23)7-13-27-20/h1-5,7,13,19H,6,8-12,14-16H2
InChIKeyJOKJAOGRRNJHLG-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.07
Rot. Bonds3

About [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone

[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 119099952) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID119099952
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CC(N2CCc3sccc3C2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H26N2O2S/c25-21(22(8-11-26-12-9-22)18-4-2-1-3-5-18)24-15-19(16-24)23-10-6-20-17(14-23)7-13-27-20/h1-5,7,13,19H,6,8-12,14-16H2
InChIKeyJOKJAOGRRNJHLG-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 121154228
1-benzothiophen-2-yl-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154488
[1-(4-chlorophenyl)cyclopentyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153385
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-fluorophenyl)azetidine-1-carboxamide
CID 121154547
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-ethylazetidine-1-carboxamide
CID 121154512
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
(3-chlorophenyl)-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154441
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]chromen-4-one
CID 121154299
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]pentan-1-one;hydrochloride
CID 119099941
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methoxyethyl)azetidine-1-carboxamide
CID 121154530
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268

Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone (CID 119099952) is [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CC(N2CCc3sccc3C2)C1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is JOKJAOGRRNJHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(22(8-11-26-12-9-22)18-4-2-1-3-5-18)24-15-19(16-24)23-10-6-20-17(14-23)7-13-27-20/h1-5,7,13,19H,6,8-12,14-16H2.
What are the key properties of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone?
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 382.53 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 119099952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).