3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

C23H28N2O3S — CID 75929503

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(CN3CCSCC3)cc2C)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-17-14-19(16-25-10-12-29-13-11-25)4-7-20(17)24-23(26)9-6-18-5-8-21(27-2)22(15-18)28-3/h4-9,14-15H,10-13,16H2,1-3H3,(H,24,26)
InChIKeyWBMUOLVVDMXTGZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.21
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 75929503) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID75929503
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(CN3CCSCC3)cc2C)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-17-14-19(16-25-10-12-29-13-11-25)4-7-20(17)24-23(26)9-6-18-5-8-21(27-2)22(15-18)28-3/h4-9,14-15H,10-13,16H2,1-3H3,(H,24,26)
InChIKeyWBMUOLVVDMXTGZ-UHFFFAOYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 75929503) is 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc(CN3CCSCC3)cc2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is WBMUOLVVDMXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-14-19(16-25-10-12-29-13-11-25)4-7-20(17)24-23(26)9-6-18-5-8-21(27-2)22(15-18)28-3/h4-9,14-15H,10-13,16H2,1-3H3,(H,24,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 412.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 75929503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).