2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine

C13H18N4OS — CID 106324737

IUPAC2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCN3CCSCC3)oc2c1
InChIInChI=1S/C13H18N4OS/c14-10-1-2-11-12(9-10)18-13(16-11)15-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8,14H2,(H,15,16)
InChIKeyHTGFUAOCZBBERZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.87
Rot. Bonds4

About 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine

2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 106324737) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID106324737
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCN3CCSCC3)oc2c1
InChIInChI=1S/C13H18N4OS/c14-10-1-2-11-12(9-10)18-13(16-11)15-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8,14H2,(H,15,16)
InChIKeyHTGFUAOCZBBERZ-UHFFFAOYSA-N
XLogP1.87
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-ol
CID 142742784
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
CID 83116991
2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 106104020
4-N-(2-thiomorpholin-4-ylethyl)benzene-1,4-diamine
CID 106324704
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79892483
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
CID 113490368
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086
2-N-[2-[cyclopentyl(methyl)amino]ethyl]-1,3-benzoxazole-2,6-diamine
CID 79893310

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine (CID 106324737) is 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCCN3CCSCC3)oc2c1.
What is the InChIKey of 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is HTGFUAOCZBBERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c14-10-1-2-11-12(9-10)18-13(16-11)15-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8,14H2,(H,15,16).
What are the key properties of 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine?
2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 278.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 106324737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).