2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide

C14H19N3O2S — CID 61359463

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H19N3O2S/c1-4-8(2)16-13(18)9(3)20-14-17-11-7-10(15)5-6-12(11)19-14/h5-9H,4,15H2,1-3H3,(H,16,18)
InChIKeyKLIDNVJANPIIJO-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.81
Rot. Bonds5

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide (PubChem CID 61359463) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
PubChem CID61359463
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H19N3O2S/c1-4-8(2)16-13(18)9(3)20-14-17-11-7-10(15)5-6-12(11)19-14/h5-9H,4,15H2,1-3H3,(H,16,18)
InChIKeyKLIDNVJANPIIJO-UHFFFAOYSA-N
XLogP2.81
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 61359466
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(2S)-butan-2-yl]propanamide
CID 37060825
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
CID 79881629
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-(4-amino-2-chlorophenyl)sulfanyl-N-pentan-2-ylpropanamide
CID 43305446
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
CID 61367897

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide (CID 61359463) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)Sc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide?
The InChIKey is KLIDNVJANPIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-8(2)16-13(18)9(3)20-14-17-11-7-10(15)5-6-12(11)19-14/h5-9H,4,15H2,1-3H3,(H,16,18).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide has a molecular weight of 293.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide is sourced from PubChem (CID 61359463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).