[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C18H22N2O3S — CID 71800952

IUPAC[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc(SCC2CCN(C(=O)c3cc(C)on3)CC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-13-11-17(19-23-13)18(21)20-9-7-14(8-10-20)12-24-16-5-3-15(22-2)4-6-16/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyVPSMJMBZMNZZGS-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.64
Rot. Bonds5

About [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 71800952) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID71800952
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc(SCC2CCN(C(=O)c3cc(C)on3)CC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-13-11-17(19-23-13)18(21)20-9-7-14(8-10-20)12-24-16-5-3-15(22-2)4-6-16/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyVPSMJMBZMNZZGS-UHFFFAOYSA-N
XLogP3.64
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
CID 71800794
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800916
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 25304662
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
[(3aR,8aR)-2-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441046
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 71800952) is [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is COc1ccc(SCC2CCN(C(=O)c3cc(C)on3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is VPSMJMBZMNZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-11-17(19-23-13)18(21)20-9-7-14(8-10-20)12-24-16-5-3-15(22-2)4-6-16/h3-6,11,14H,7-10,12H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 346.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71800952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).