2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide

C17H21N3O2S — CID 94844741

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2o1)C1CCCCC1
InChIInChI=1S/C17H21N3O2S/c1-12(13-7-3-2-4-8-13)19-20-16(21)11-23-17-18-14-9-5-6-10-15(14)22-17/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,21)/b19-12-
InChIKeyVNVSGXVHKFEMSM-UNOMPAQXSA-N
MW331.44 g/mol
LogP3.99
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide (PubChem CID 94844741) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
PubChem CID94844741
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2o1)C1CCCCC1
InChIInChI=1S/C17H21N3O2S/c1-12(13-7-3-2-4-8-13)19-20-16(21)11-23-17-18-14-9-5-6-10-15(14)22-17/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,21)/b19-12-
InChIKeyVNVSGXVHKFEMSM-UNOMPAQXSA-N
XLogP3.99
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135715721
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
CID 7986716
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 20970243
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 5394849
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]acetamide
CID 16539548
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide (CID 94844741) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nc2ccccc2o1)C1CCCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide?
The InChIKey is VNVSGXVHKFEMSM-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12(13-7-3-2-4-8-13)19-20-16(21)11-23-17-18-14-9-5-6-10-15(14)22-17/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,21)/b19-12-.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide has a molecular weight of 331.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide is sourced from PubChem (CID 94844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).