2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid

C14H17N3O3S — CID 106325846

IUPAC2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCN3CCSCC3)oc2c1
InChIInChI=1S/C14H17N3O3S/c18-13(19)10-1-2-11-12(9-10)20-14(16-11)15-3-4-17-5-7-21-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19)
InChIKeyYIUZGCGQIDNBJR-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.99
Rot. Bonds5

About 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid

2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 106325846) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID106325846
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCCN3CCSCC3)oc2c1
InChIInChI=1S/C14H17N3O3S/c18-13(19)10-1-2-11-12(9-10)20-14(16-11)15-3-4-17-5-7-21-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19)
InChIKeyYIUZGCGQIDNBJR-UHFFFAOYSA-N
XLogP1.99
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
CID 106324737
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
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-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-ol
CID 142742784
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid (CID 106325846) is 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCCN3CCSCC3)oc2c1.
What is the InChIKey of 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is YIUZGCGQIDNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(19)10-1-2-11-12(9-10)20-14(16-11)15-3-4-17-5-7-21-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19).
What are the key properties of 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 106325846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).