[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

C20H31NO3S — CID 119105809

IUPAC[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCCCC2CSC(C)(C)C)cc1
InChIInChI=1S/C20H31NO3S/c1-20(2,3)25-15-17-7-5-6-12-21(17)19(22)16-8-10-18(11-9-16)24-14-13-23-4/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyVXOPHRFDKWEPKY-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.24
Rot. Bonds7

About [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 119105809) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID119105809
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCCCC2CSC(C)(C)C)cc1
InChIInChI=1S/C20H31NO3S/c1-20(2,3)25-15-17-7-5-6-12-21(17)19(22)16-8-10-18(11-9-16)24-14-13-23-4/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyVXOPHRFDKWEPKY-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
3-amino-N-[[1-[4-(2-methoxyethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120579907
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
CID 121023048
[4-(4-methoxyphenoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 131946602
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 46986550
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (CID 119105809) is [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CCCCC2CSC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is VXOPHRFDKWEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-20(2,3)25-15-17-7-5-6-12-21(17)19(22)16-8-10-18(11-9-16)24-14-13-23-4/h8-11,17H,5-7,12-15H2,1-4H3.
What are the key properties of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 365.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 119105809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).