N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C23H23N5O3S — CID 56544663

IUPACN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(-c2cc(NC(=O)CCn3c(-c4ccc(OC)cc4)n[nH]c3=S)on2)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-4-6-16(7-5-15)19-14-21(31-27-19)24-20(29)12-13-28-22(25-26-23(28)32)17-8-10-18(30-2)11-9-17/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)(H,26,32)
InChIKeyKDJKAMNONMYIEG-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.86
Rot. Bonds8

About N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 56544663) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID56544663
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(-c2cc(NC(=O)CCn3c(-c4ccc(OC)cc4)n[nH]c3=S)on2)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-15-4-6-16(7-5-15)19-14-21(31-27-19)24-20(29)12-13-28-22(25-26-23(28)32)17-8-10-18(30-2)11-9-17/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)(H,26,32)
InChIKeyKDJKAMNONMYIEG-UHFFFAOYSA-N
XLogP4.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24570410
2-iodo-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 13362982
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 56544663) is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCc1ccc(-c2cc(NC(=O)CCn3c(-c4ccc(OC)cc4)n[nH]c3=S)on2)cc1.
What is the InChIKey of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is KDJKAMNONMYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-15-4-6-16(7-5-15)19-14-21(31-27-19)24-20(29)12-13-28-22(25-26-23(28)32)17-8-10-18(30-2)11-9-17/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)(H,26,32).
What are the key properties of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 449.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 56544663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).