3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide

C24H32N2O3S2 — CID 139687918

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
SMILESCOc1ccc(SCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O3S2/c1-28-20-7-9-22(10-8-20)30-16-11-24(27)25-12-3-6-15-29-21-17-23(31-19-21)18-26-13-4-2-5-14-26/h3,7-10,12,17,19H,2,4-6,11,13-16,18H2,1H3,(H,25,27)/b12-3-
InChIKeyXNXCMMXUQXWZMC-BASWHVEKSA-N
MW460.67 g/mol
LogP5.32
Rot. Bonds12

About 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide (PubChem CID 139687918) has the molecular formula C24H32N2O3S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
PubChem CID139687918
Molecular FormulaC24H32N2O3S2
Molecular Weight460.67 g/mol
Exact Mass460.19
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
SMILESCOc1ccc(SCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O3S2/c1-28-20-7-9-22(10-8-20)30-16-11-24(27)25-12-3-6-15-29-21-17-23(31-19-21)18-26-13-4-2-5-14-26/h3,7-10,12,17,19H,2,4-6,11,13-16,18H2,1H3,(H,25,27)/b12-3-
InChIKeyXNXCMMXUQXWZMC-BASWHVEKSA-N
XLogP5.32
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 ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide (CID 139687918) is 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide is COc1ccc(SCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide?
The InChIKey is XNXCMMXUQXWZMC-BASWHVEKSA-N. The full InChI is InChI=1S/C24H32N2O3S2/c1-28-20-7-9-22(10-8-20)30-16-11-24(27)25-12-3-6-15-29-21-17-23(31-19-21)18-26-13-4-2-5-14-26/h3,7-10,12,17,19H,2,4-6,11,13-16,18H2,1H3,(H,25,27)/b12-3-.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide has a molecular weight of 460.67 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide is sourced from PubChem (CID 139687918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).