(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide

C22H28N2O4S — CID 99951185

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-16(29-19-8-9-20(26-2)21(14-19)27-3)22(25)23-15-17-4-6-18(7-5-17)24-10-12-28-13-11-24/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyWTCOGVWVSXSZRB-INIZCTEOSA-N
MW416.54 g/mol
LogP3.34
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide (PubChem CID 99951185) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
PubChem CID99951185
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-16(29-19-8-9-20(26-2)21(14-19)27-3)22(25)23-15-17-4-6-18(7-5-17)24-10-12-28-13-11-24/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyWTCOGVWVSXSZRB-INIZCTEOSA-N
XLogP3.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]propanamide
CID 46763937
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-(3,4-dimethoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 43885604
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]propanamide
CID 92678294
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
CID 95118203
2-(4-chlorophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 24647045
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide (CID 99951185) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide is COc1ccc(S[C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide?
The InChIKey is WTCOGVWVSXSZRB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(29-19-8-9-20(26-2)21(14-19)27-3)22(25)23-15-17-4-6-18(7-5-17)24-10-12-28-13-11-24/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide has a molecular weight of 416.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide is sourced from PubChem (CID 99951185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).