N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide

C22H28N2O4S2 — CID 55918847

IUPACN-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C22H28N2O4S2/c1-3-13-23(17-18-7-9-19(28-2)10-8-18)21(25)16-20-11-12-22(29-20)30(26,27)24-14-5-4-6-15-24/h3,7-12H,1,4-6,13-17H2,2H3
InChIKeyHYMUTUKXOCOJCG-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.69
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide

N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide (PubChem CID 55918847) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide
PubChem CID55918847
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C22H28N2O4S2/c1-3-13-23(17-18-7-9-19(28-2)10-8-18)21(25)16-20-11-12-22(29-20)30(26,27)24-14-5-4-6-15-24/h3,7-12H,1,4-6,13-17H2,2H3
InChIKeyHYMUTUKXOCOJCG-UHFFFAOYSA-N
XLogP3.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55980282
N-benzyl-N-(2-phenylethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 31821793
N-methoxy-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47097885
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea
CID 46594023
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid
CID 119208948
N-[(4-methoxyphenyl)methyl]-N-prop-2-enyl-2-(thiophen-2-ylsulfonylamino)acetamide
CID 55982620
N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55390614
N-cyclohexyl-N-cyclopropyl-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47024589
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
phenyl 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 8765493

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide (CID 55918847) is N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide is C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide?
The InChIKey is HYMUTUKXOCOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-3-13-23(17-18-7-9-19(28-2)10-8-18)21(25)16-20-11-12-22(29-20)30(26,27)24-14-5-4-6-15-24/h3,7-12H,1,4-6,13-17H2,2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide?
N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide has a molecular weight of 448.61 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 55918847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).