N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide

C22H25N5O3S — CID 170754131

IUPACN'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NSNNC(=O)C(C)(C)C)cc3)cc21
InChIInChI=1S/C22H25N5O3S/c1-22(2,3)20(28)24-26-31-25-17(13-23)11-14-5-7-15(8-6-14)16-9-10-19-18(12-16)27(4)21(29)30-19/h5-10,12,17,25-26H,11H2,1-4H3,(H,24,28)
InChIKeyZSOQJXGHNUFCTB-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.05
Rot. Bonds7

About N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide

N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide (PubChem CID 170754131) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide.

Molecular Properties

Compound NameN'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide
PubChem CID170754131
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NSNNC(=O)C(C)(C)C)cc3)cc21
InChIInChI=1S/C22H25N5O3S/c1-22(2,3)20(28)24-26-31-25-17(13-23)11-14-5-7-15(8-6-14)16-9-10-19-18(12-16)27(4)21(29)30-19/h5-10,12,17,25-26H,11H2,1-4H3,(H,24,28)
InChIKeyZSOQJXGHNUFCTB-UHFFFAOYSA-N
XLogP3.05
TPSA112.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide?
The IUPAC name of N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide (CID 170754131) is N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide.
What is the SMILES notation for N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide?
The canonical SMILES for N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide is Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NSNNC(=O)C(C)(C)C)cc3)cc21.
What is the InChIKey of N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide?
The InChIKey is ZSOQJXGHNUFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-22(2,3)20(28)24-26-31-25-17(13-23)11-14-5-7-15(8-6-14)16-9-10-19-18(12-16)27(4)21(29)30-19/h5-10,12,17,25-26H,11H2,1-4H3,(H,24,28).
What are the key properties of N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide?
N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide has a molecular weight of 439.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]sulfanyl-2,2-dimethylpropanehydrazide is sourced from PubChem (CID 170754131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).