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

C23H26N4O2S — CID 8934833

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O2S/c1-6-13-27-21(18-9-11-19(29-5)12-10-18)25-26-23(27)30-17(4)22(28)24-20-14-15(2)7-8-16(20)3/h6-12,14,17H,1,13H2,2-5H3,(H,24,28)/t17-/m0/s1
InChIKeyRNDKJGLXUOKAAC-KRWDZBQOSA-N
MW422.55 g/mol
LogP4.88
Rot. Bonds8

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

(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8934833) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8934833
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O2S/c1-6-13-27-21(18-9-11-19(29-5)12-10-18)25-26-23(27)30-17(4)22(28)24-20-14-15(2)7-8-16(20)3/h6-12,14,17H,1,13H2,2-5H3,(H,24,28)/t17-/m0/s1
InChIKeyRNDKJGLXUOKAAC-KRWDZBQOSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.88
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

(2R)-N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934844
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813775
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
(2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813840
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813784
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55420186
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 6500865

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8934833) is (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RNDKJGLXUOKAAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-6-13-27-21(18-9-11-19(29-5)12-10-18)25-26-23(27)30-17(4)22(28)24-20-14-15(2)7-8-16(20)3/h6-12,14,17H,1,13H2,2-5H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8934833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).