2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C23H29N5O4S — CID 143631851

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)Nc2ccc(Cn3cncn3)cc2)c(C)c1
InChIInChI=1S/C23H29N5O4S/c1-17-11-21(31-4)12-18(2)23(17)33(30)27(3)9-10-32-14-22(29)26-20-7-5-19(6-8-20)13-28-16-24-15-25-28/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,26,29)
InChIKeyRZKCQOQRSHIGHR-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.56
Rot. Bonds11

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 143631851) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID143631851
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)Nc2ccc(Cn3cncn3)cc2)c(C)c1
InChIInChI=1S/C23H29N5O4S/c1-17-11-21(31-4)12-18(2)23(17)33(30)27(3)9-10-32-14-22(29)26-20-7-5-19(6-8-20)13-28-16-24-15-25-28/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,26,29)
InChIKeyRZKCQOQRSHIGHR-UHFFFAOYSA-N
XLogP2.56
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
N-[4-(imidazol-1-ylmethyl)phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 59597676
2-(2,5-dimethoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78860159
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
2-(3,4-dichlorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86929677
N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631969
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
5-methoxy-2-(4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide;hydrochloride
CID 171667402
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 143631851) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)Nc2ccc(Cn3cncn3)cc2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is RZKCQOQRSHIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-17-11-21(31-4)12-18(2)23(17)33(30)27(3)9-10-32-14-22(29)26-20-7-5-19(6-8-20)13-28-16-24-15-25-28/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 471.58 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 143631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).