[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone

C22H26N2OS — CID 119071128

IUPAC[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
SMILESCSc1ccc(-c2ccc(C(=O)N3CC(N4CCCCC4)C3)cc2)cc1
InChIInChI=1S/C22H26N2OS/c1-26-21-11-9-18(10-12-21)17-5-7-19(8-6-17)22(25)24-15-20(16-24)23-13-3-2-4-14-23/h5-12,20H,2-4,13-16H2,1H3
InChIKeyRCQAQLRRUNFUJE-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.39
Rot. Bonds4

About [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone

[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone (PubChem CID 119071128) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
PubChem CID119071128
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
SMILESCSc1ccc(-c2ccc(C(=O)N3CC(N4CCCCC4)C3)cc2)cc1
InChIInChI=1S/C22H26N2OS/c1-26-21-11-9-18(10-12-21)17-5-7-19(8-6-17)22(25)24-15-20(16-24)23-13-3-2-4-14-23/h5-12,20H,2-4,13-16H2,1H3
InChIKeyRCQAQLRRUNFUJE-UHFFFAOYSA-N
XLogP4.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

morpholin-4-yl-[4-(3-piperidin-1-ylazetidine-1-carbonyl)phenyl]methanone
CID 91828611
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713
(4-methylsulfanylphenyl)-[1-(4-morpholin-4-ylbenzoyl)piperidin-3-yl]methanone
CID 45219229
(4-methylsulfanylphenyl)-(1,3-thiazolidin-3-yl)methanone
CID 122332118
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone?
The IUPAC name of [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone (CID 119071128) is [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone is CSc1ccc(-c2ccc(C(=O)N3CC(N4CCCCC4)C3)cc2)cc1.
What is the InChIKey of [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone?
The InChIKey is RCQAQLRRUNFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-26-21-11-9-18(10-12-21)17-5-7-19(8-6-17)22(25)24-15-20(16-24)23-13-3-2-4-14-23/h5-12,20H,2-4,13-16H2,1H3.
What are the key properties of [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone?
[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone has a molecular weight of 366.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 119071128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).