N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide

C20H18N6O3S2 — CID 35954140

IUPACN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)on2)nnc1-c1cccs1
InChIInChI=1S/C20H18N6O3S2/c1-2-26-18(16-9-6-10-30-16)22-24-20(26)31-12-17(27)21-23-19(28)14-11-15(29-25-14)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,27)(H,23,28)
InChIKeyXBPIKAGMVFEQIS-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.23
Rot. Bonds7

About N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide

N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide (PubChem CID 35954140) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
PubChem CID35954140
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)on2)nnc1-c1cccs1
InChIInChI=1S/C20H18N6O3S2/c1-2-26-18(16-9-6-10-30-16)22-24-20(26)31-12-17(27)21-23-19(28)14-11-15(29-25-14)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,27)(H,23,28)
InChIKeyXBPIKAGMVFEQIS-UHFFFAOYSA-N
XLogP3.23
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3498590
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CID 7181840
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
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2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
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CID 112764736

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide (CID 35954140) is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide is CCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)on2)nnc1-c1cccs1.
What is the InChIKey of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide?
The InChIKey is XBPIKAGMVFEQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-2-26-18(16-9-6-10-30-16)22-24-20(26)31-12-17(27)21-23-19(28)14-11-15(29-25-14)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,27)(H,23,28).
What are the key properties of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide?
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide has a molecular weight of 454.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 35954140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).