2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C19H23N3O2S — CID 20970243

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CSc1nc3ccccc3o1)C2
InChIInChI=1S/C19H23N3O2S/c1-18(2)12-8-9-19(18,3)15(10-12)21-22-16(23)11-25-17-20-13-6-4-5-7-14(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b21-15+/t12-,19-/m1/s1
InChIKeyZQLOYEKEXMAITR-VILWHLOOSA-N
MW357.48 g/mol
LogP4.24
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 20970243) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID20970243
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CSc1nc3ccccc3o1)C2
InChIInChI=1S/C19H23N3O2S/c1-18(2)12-8-9-19(18,3)15(10-12)21-22-16(23)11-25-17-20-13-6-4-5-7-14(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b21-15+/t12-,19-/m1/s1
InChIKeyZQLOYEKEXMAITR-VILWHLOOSA-N
XLogP4.24
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.24
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-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 51707862
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
CID 23327836
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 9371311
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
CID 94844741
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135715721
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 76855900
2-(1-oxophthalazin-2-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 102604000
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
CID 18834305
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 23327830

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 20970243) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CSc1nc3ccccc3o1)C2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is ZQLOYEKEXMAITR-VILWHLOOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-18(2)12-8-9-19(18,3)15(10-12)21-22-16(23)11-25-17-20-13-6-4-5-7-14(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b21-15+/t12-,19-/m1/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 357.48 g/mol, XLogP of 4.24, 4 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-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 20970243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).