2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid

C13H16N2O3S — CID 116691680

IUPAC2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCSC(C)CCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3S/c1-8(19-2)5-6-14-13-15-10-4-3-9(12(16)17)7-11(10)18-13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNFJKQHOJYKBIQP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.08
Rot. Bonds6

About 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid

2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691680) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691680
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESCSC(C)CCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3S/c1-8(19-2)5-6-14-13-15-10-4-3-9(12(16)17)7-11(10)18-13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNFJKQHOJYKBIQP-UHFFFAOYSA-N
XLogP3.08
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691682
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116691680) is 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid is CSC(C)CCNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NFJKQHOJYKBIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(19-2)5-6-14-13-15-10-4-3-9(12(16)17)7-11(10)18-13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 280.35 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 2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).