N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide

C14H17N3O2S — CID 106921912

IUPACN-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncco1
InChIInChI=1S/C14H17N3O2S/c1-10-4-5-11(15)9-12(10)17-13(18)3-2-8-20-14-16-6-7-19-14/h4-7,9H,2-3,8,15H2,1H3,(H,17,18)
InChIKeyVETRDIHLNXSZFN-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.08
Rot. Bonds6

About N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide

N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide (PubChem CID 106921912) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
PubChem CID106921912
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncco1
InChIInChI=1S/C14H17N3O2S/c1-10-4-5-11(15)9-12(10)17-13(18)3-2-8-20-14-16-6-7-19-14/h4-7,9H,2-3,8,15H2,1H3,(H,17,18)
InChIKeyVETRDIHLNXSZFN-UHFFFAOYSA-N
XLogP3.08
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide (CID 106921912) is N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide is Cc1ccc(N)cc1NC(=O)CCCSc1ncco1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
The InChIKey is VETRDIHLNXSZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-4-5-11(15)9-12(10)17-13(18)3-2-8-20-14-16-6-7-19-14/h4-7,9H,2-3,8,15H2,1H3,(H,17,18).
What are the key properties of N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide?
N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide has a molecular weight of 291.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 106921912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).