N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide

C14H16FN3O2S — CID 106922027

IUPACN-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
SMILESCc1coc(SCCCC(=O)Nc2cc(N)ccc2F)n1
InChIInChI=1S/C14H16FN3O2S/c1-9-8-20-14(17-9)21-6-2-3-13(19)18-12-7-10(16)4-5-11(12)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,18,19)
InChIKeyPTLMGHQSHKMZMI-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.22
Rot. Bonds6

About N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide

N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide (PubChem CID 106922027) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
PubChem CID106922027
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC NameN-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
SMILESCc1coc(SCCCC(=O)Nc2cc(N)ccc2F)n1
InChIInChI=1S/C14H16FN3O2S/c1-9-8-20-14(17-9)21-6-2-3-13(19)18-12-7-10(16)4-5-11(12)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,18,19)
InChIKeyPTLMGHQSHKMZMI-UHFFFAOYSA-N
XLogP3.22
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.22
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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Related Compounds

N-[4-(acetylamino)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423857
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9422887
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 9423321
N-(2,4-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423759
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 39922339
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 47477166
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921465
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921482
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921533
3,4-Difluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921578
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921602

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide (CID 106922027) is N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide is Cc1coc(SCCCC(=O)Nc2cc(N)ccc2F)n1.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The InChIKey is PTLMGHQSHKMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-9-8-20-14(17-9)21-6-2-3-13(19)18-12-7-10(16)4-5-11(12)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,18,19).
What are the key properties of N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
N-(5-amino-2-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide has a molecular weight of 309.37 g/mol, XLogP of 3.22, 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-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 106922027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).