2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol

C13H13N3O2S — CID 106434509

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol
SMILESNc1cccc2oc(NCC(O)c3ccsc3)nc12
InChIInChI=1S/C13H13N3O2S/c14-9-2-1-3-11-12(9)16-13(18-11)15-6-10(17)8-4-5-19-7-8/h1-5,7,10,17H,6,14H2,(H,15,16)
InChIKeyHKWPANCCMXTWOW-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.62
Rot. Bonds4

About 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol

2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol (PubChem CID 106434509) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol
PubChem CID106434509
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol
SMILESNc1cccc2oc(NCC(O)c3ccsc3)nc12
InChIInChI=1S/C13H13N3O2S/c14-9-2-1-3-11-12(9)16-13(18-11)15-6-10(17)8-4-5-19-7-8/h1-5,7,10,17H,6,14H2,(H,15,16)
InChIKeyHKWPANCCMXTWOW-UHFFFAOYSA-N
XLogP2.62
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543
3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79890103
2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-1,3-oxazole-4-carboxylic acid
CID 106435570
2-[(5-amino-6-methyl-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 114188456
2-[[6-(ethylamino)-2-pyridinyl]amino]-1-thiophen-3-ylethanol
CID 106436357
6-[(2-hydroxy-2-thiophen-3-ylethyl)amino]pyridine-2-carboxylic acid
CID 114188591
2-[(3-amino-5-bromo-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 106434570
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-1-thiophen-3-ylethanol
CID 106436433
2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
CID 79892931
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol (CID 106434509) is 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol is Nc1cccc2oc(NCC(O)c3ccsc3)nc12.
What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol?
The InChIKey is HKWPANCCMXTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-9-2-1-3-11-12(9)16-13(18-11)15-6-10(17)8-4-5-19-7-8/h1-5,7,10,17H,6,14H2,(H,15,16).
What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol?
2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol has a molecular weight of 275.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 106434509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).