2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

C24H32N2O3S2 — CID 139687827

IUPAC2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESCOc1ccccc1CSCC(=O)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C24H32N2O3S2/c1-28-23-10-4-3-9-20(23)17-30-19-24(27)25-11-5-8-14-29-21-15-22(31-18-21)16-26-12-6-2-7-13-26/h3-5,9-11,15,18H,2,6-8,12-14,16-17,19H2,1H3,(H,25,27)/b11-5-
InChIKeyBIEZMSBCSKPOCP-WZUFQYTHSA-N
MW460.67 g/mol
LogP5.07
Rot. Bonds12

About 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (PubChem CID 139687827) has the molecular formula C24H32N2O3S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
PubChem CID139687827
Molecular FormulaC24H32N2O3S2
Molecular Weight460.67 g/mol
Exact Mass460.19
IUPAC Name2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESCOc1ccccc1CSCC(=O)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C24H32N2O3S2/c1-28-23-10-4-3-9-20(23)17-30-19-24(27)25-11-5-8-14-29-21-15-22(31-18-21)16-26-12-6-2-7-13-26/h3-5,9-11,15,18H,2,6-8,12-14,16-17,19H2,1H3,(H,25,27)/b11-5-
InChIKeyBIEZMSBCSKPOCP-WZUFQYTHSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
CID 139687918
N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 139687801
4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687826
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide
CID 139687908
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
CID 139687902
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
1-[(2-methoxyphenyl)methyl]-N-(oxan-3-yl)piperidine-4-carboxamide
CID 46963470
3,4,5-trimethoxy-N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 55429146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (CID 139687827) is 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is COc1ccccc1CSCC(=O)N/C=C\CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The InChIKey is BIEZMSBCSKPOCP-WZUFQYTHSA-N. The full InChI is InChI=1S/C24H32N2O3S2/c1-28-23-10-4-3-9-20(23)17-30-19-24(27)25-11-5-8-14-29-21-15-22(31-18-21)16-26-12-6-2-7-13-26/h3-5,9-11,15,18H,2,6-8,12-14,16-17,19H2,1H3,(H,25,27)/b11-5-.
What are the key properties of 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide has a molecular weight of 460.67 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is sourced from PubChem (CID 139687827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).