[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone

C21H31NO2S — CID 158244469

IUPAC[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone
SMILESC=S1(=O)CCCC1C(=O)N1CCC(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H31NO2S/c1-21(2,3)18-9-6-5-8-17(18)16-11-13-22(14-12-16)20(23)19-10-7-15-25(19,4)24/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3
InChIKeyNVSYNWCWVKACSF-UHFFFAOYSA-N
MW361.55 g/mol
LogP3.57
Rot. Bonds2

About [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone

[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone (PubChem CID 158244469) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone
PubChem CID158244469
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone
SMILESC=S1(=O)CCCC1C(=O)N1CCC(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H31NO2S/c1-21(2,3)18-9-6-5-8-17(18)16-11-13-22(14-12-16)20(23)19-10-7-15-25(19,4)24/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3
InChIKeyNVSYNWCWVKACSF-UHFFFAOYSA-N
XLogP3.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-tert-butylphenyl)piperidine-1-carbonyl]phenyl]ethanone
CID 159352766
2-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-amine
CID 117337036
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110479648
[4-(2-methoxyphenyl)piperidin-1-yl]-[(2S)-1-methylazepan-2-yl]methanone
CID 97188979
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
N-(2-tert-butylphenyl)-1-methylpiperidine-2-carboxamide
CID 110858395
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(5,6-difluoro-2,3-dihydro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 123918602
3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
CID 159958714
1-acetyl-N-(2-tert-butylphenyl)piperidine-4-carboxamide
CID 110686050
2-(2-cyclohexylphenyl)propan-2-yl hydrogen carbonate
CID 67161464

Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone?
The IUPAC name of [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone (CID 158244469) is [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone.
What is the SMILES notation for [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone?
The canonical SMILES for [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone is C=S1(=O)CCCC1C(=O)N1CCC(c2ccccc2C(C)(C)C)CC1.
What is the InChIKey of [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone?
The InChIKey is NVSYNWCWVKACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-21(2,3)18-9-6-5-8-17(18)16-11-13-22(14-12-16)20(23)19-10-7-15-25(19,4)24/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3.
What are the key properties of [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone?
[4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone has a molecular weight of 361.55 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylphenyl)piperidin-1-yl]-(1-methylidene-1-oxothiolan-2-yl)methanone is sourced from PubChem (CID 158244469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).