2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide

C15H19N3O2S — CID 7986716

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H19N3O2S/c1-4-10(2)11(3)17-18-14(19)9-21-15-16-12-7-5-6-8-13(12)20-15/h5-8,10H,4,9H2,1-3H3,(H,18,19)/b17-11-/t10-/m0/s1
InChIKeyMGTIKAPCOOTRRI-FVKJSVPQSA-N
MW305.40 g/mol
LogP3.46
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide (PubChem CID 7986716) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
PubChem CID7986716
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H19N3O2S/c1-4-10(2)11(3)17-18-14(19)9-21-15-16-12-7-5-6-8-13(12)20-15/h5-8,10H,4,9H2,1-3H3,(H,18,19)/b17-11-/t10-/m0/s1
InChIKeyMGTIKAPCOOTRRI-FVKJSVPQSA-N
XLogP3.46
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.46
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-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135715721
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
CID 94844741
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide (CID 7986716) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide is CC[C@H](C)/C(C)=N\NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide?
The InChIKey is MGTIKAPCOOTRRI-FVKJSVPQSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-10(2)11(3)17-18-14(19)9-21-15-16-12-7-5-6-8-13(12)20-15/h5-8,10H,4,9H2,1-3H3,(H,18,19)/b17-11-/t10-/m0/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide has a molecular weight of 305.40 g/mol, XLogP of 3.46, 6 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)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide is sourced from PubChem (CID 7986716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).