formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine

C25H34N2O6S — CID 142206871

IUPACformaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine
SMILESC=O.COC1=C(C(=O)NO)C(C=O)=CC=CC1OC.Cc1cccc(SC2CCN(C)CC2)c1
InChIInChI=1S/C13H19NS.C11H13NO5.CH2O/c1-11-4-3-5-13(10-11)15-12-6-8-14(2)9-7-12;1-16-8-5-3-4-7(6-13)9(10(8)17-2)11(14)12-15;1-2/h3-5,10,12H,6-9H2,1-2H3;3-6,8,15H,1-2H3,(H,12,14);1H2
InChIKeyQUUZLHNFMQDONQ-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.10
Rot. Bonds6

About formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine

formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine (PubChem CID 142206871) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Nameformaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine
PubChem CID142206871
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nameformaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine
SMILESC=O.COC1=C(C(=O)NO)C(C=O)=CC=CC1OC.Cc1cccc(SC2CCN(C)CC2)c1
InChIInChI=1S/C13H19NS.C11H13NO5.CH2O/c1-11-4-3-5-13(10-11)15-12-6-8-14(2)9-7-12;1-16-8-5-3-4-7(6-13)9(10(8)17-2)11(14)12-15;1-2/h3-5,10,12H,6-9H2,1-2H3;3-6,8,15H,1-2H3,(H,12,14);1H2
InChIKeyQUUZLHNFMQDONQ-UHFFFAOYSA-N
XLogP3.10
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(3-methylphenyl)sulfanylpiperidine-1-carboxamide
CID 119063341
4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 70745652
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118787851
2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
CID 118788868
4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 77096850
1H-indazol-3-yl-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 70771975
6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 74244352
[(4S)-4-amino-5-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 154896418
(1S,5R)-8-methyl-3-(3-methylphenyl)sulfanyl-8-azabicyclo[3.2.1]octane
CID 58762880

Frequently Asked Questions

What is the IUPAC name of formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine?
The IUPAC name of formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine (CID 142206871) is formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine.
What is the SMILES notation for formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine?
The canonical SMILES for formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine is C=O.COC1=C(C(=O)NO)C(C=O)=CC=CC1OC.Cc1cccc(SC2CCN(C)CC2)c1.
What is the InChIKey of formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine?
The InChIKey is QUUZLHNFMQDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS.C11H13NO5.CH2O/c1-11-4-3-5-13(10-11)15-12-6-8-14(2)9-7-12;1-16-8-5-3-4-7(6-13)9(10(8)17-2)11(14)12-15;1-2/h3-5,10,12H,6-9H2,1-2H3;3-6,8,15H,1-2H3,(H,12,14);1H2.
What are the key properties of formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine?
formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine has a molecular weight of 490.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;7-formyl-N-hydroxy-2,3-dimethoxycyclohepta-1,4,6-triene-1-carboxamide;1-methyl-4-(3-methylphenyl)sulfanylpiperidine is sourced from PubChem (CID 142206871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).