ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol

C18H27FN2O4S — CID 155717844

IUPACethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
SMILESCC.CO.Cc1cc(NC(=O)C2CCN(C(=O)C=O)CC2S)ccc1F
InChIInChI=1S/C15H17FN2O3S.C2H6.CH4O/c1-9-6-10(2-3-12(9)16)17-15(21)11-4-5-18(7-13(11)22)14(20)8-19;2*1-2/h2-3,6,8,11,13,22H,4-5,7H2,1H3,(H,17,21);1-2H3;2H,1H3
InChIKeyMDKOSDSRKLQIAA-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.05
Rot. Bonds3

About ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol

ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol (PubChem CID 155717844) has the molecular formula C18H27FN2O4S and a molecular weight of 386.49 g/mol. Its IUPAC name is ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol.

Molecular Properties

Compound Nameethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
PubChem CID155717844
Molecular FormulaC18H27FN2O4S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Nameethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
SMILESCC.CO.Cc1cc(NC(=O)C2CCN(C(=O)C=O)CC2S)ccc1F
InChIInChI=1S/C15H17FN2O3S.C2H6.CH4O/c1-9-6-10(2-3-12(9)16)17-15(21)11-4-5-18(7-13(11)22)14(20)8-19;2*1-2/h2-3,6,8,11,13,22H,4-5,7H2,1H3,(H,17,21);1-2H3;2H,1H3
InChIKeyMDKOSDSRKLQIAA-UHFFFAOYSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 91650914
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
CID 86301719
2-(cyclopropylmethylamino)-N-(4-fluoro-3-methylphenyl)acetamide;hydrochloride
CID 119707226
benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 163269815

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol?
The IUPAC name of ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol (CID 155717844) is ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol.
What is the SMILES notation for ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol?
The canonical SMILES for ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol is CC.CO.Cc1cc(NC(=O)C2CCN(C(=O)C=O)CC2S)ccc1F.
What is the InChIKey of ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol?
The InChIKey is MDKOSDSRKLQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S.C2H6.CH4O/c1-9-6-10(2-3-12(9)16)17-15(21)11-4-5-18(7-13(11)22)14(20)8-19;2*1-2/h2-3,6,8,11,13,22H,4-5,7H2,1H3,(H,17,21);1-2H3;2H,1H3.
What are the key properties of ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol?
ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol has a molecular weight of 386.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol is sourced from PubChem (CID 155717844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).