[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate

C25H29NO3S — CID 135157313

IUPAC[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Sc2ccc(C(=O)C(C)(C)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H29NO3S/c1-18(2)24(28)29-20-10-14-22(15-11-20)30-21-12-8-19(9-13-21)23(27)25(3,4)26-16-6-5-7-17-26/h8-15H,1,5-7,16-17H2,2-4H3
InChIKeyZLQHXJPSSQDOJS-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.77
Rot. Bonds7

About [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate

[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 135157313) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID135157313
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Sc2ccc(C(=O)C(C)(C)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H29NO3S/c1-18(2)24(28)29-20-10-14-22(15-11-20)30-21-12-8-19(9-13-21)23(27)25(3,4)26-16-6-5-7-17-26/h8-15H,1,5-7,16-17H2,2-4H3
InChIKeyZLQHXJPSSQDOJS-UHFFFAOYSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 129155328
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138517356
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
CID 89279808
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159160095
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
[4-(2-methoxy-1-oxo-1-phenylpropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 100944603

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate (CID 135157313) is [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Sc2ccc(C(=O)C(C)(C)N3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is ZLQHXJPSSQDOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-18(2)24(28)29-20-10-14-22(15-11-20)30-21-12-8-19(9-13-21)23(27)25(3,4)26-16-6-5-7-17-26/h8-15H,1,5-7,16-17H2,2-4H3.
What are the key properties of [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 423.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135157313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).