N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide

C19H20N4O3S — CID 9432141

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CSc2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C19H20N4O3S/c1-12-7-8-14(13(2)9-12)20-10-17(24)22-23-18(25)11-27-19-21-15-5-3-4-6-16(15)26-19/h3-9,20H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZQRVPUCMUSMCJO-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.80
Rot. Bonds6

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide (PubChem CID 9432141) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
PubChem CID9432141
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CSc2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C19H20N4O3S/c1-12-7-8-14(13(2)9-12)20-10-17(24)22-23-18(25)11-27-19-21-15-5-3-4-6-16(15)26-19/h3-9,20H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZQRVPUCMUSMCJO-UHFFFAOYSA-N
XLogP2.80
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
N-[2-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9471435
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
CID 5012767
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
CID 17324972
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
N'-[2-(2,4-dimethylanilino)acetyl]-2-methylquinoline-4-carbohydrazide
CID 102603450

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide (CID 9432141) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide is Cc1ccc(NCC(=O)NNC(=O)CSc2nc3ccccc3o2)c(C)c1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide?
The InChIKey is ZQRVPUCMUSMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-7-8-14(13(2)9-12)20-10-17(24)22-23-18(25)11-27-19-21-15-5-3-4-6-16(15)26-19/h3-9,20H,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide has a molecular weight of 384.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide is sourced from PubChem (CID 9432141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).