(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H22N4O2S — CID 7168600

IUPAC(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-13-26-20(17-9-6-5-7-10-17)24-25-22(26)29-16(3)21(28)23-19-12-8-11-18(14-19)15(2)27/h4-12,14,16H,1,13H2,2-3H3,(H,23,28)/t16-/m0/s1
InChIKeyQRAQCMMIVRRGBB-INIZCTEOSA-N
MW406.51 g/mol
LogP4.45
Rot. Bonds8

About (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7168600) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7168600
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-13-26-20(17-9-6-5-7-10-17)24-25-22(26)29-16(3)21(28)23-19-12-8-11-18(14-19)15(2)27/h4-12,14,16H,1,13H2,2-3H3,(H,23,28)/t16-/m0/s1
InChIKeyQRAQCMMIVRRGBB-INIZCTEOSA-N
XLogP4.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112783110
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738071
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
(2R)-N-(2-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738068
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7168600) is (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QRAQCMMIVRRGBB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-13-26-20(17-9-6-5-7-10-17)24-25-22(26)29-16(3)21(28)23-19-12-8-11-18(14-19)15(2)27/h4-12,14,16H,1,13H2,2-3H3,(H,23,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 406.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7168600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).