2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine

C13H14N4OS — CID 79892589

IUPAC2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCCC(Nc1nc2ccc(N)cc2o1)c1nccs1
InChIInChI=1S/C13H14N4OS/c1-2-9(12-15-5-6-19-12)16-13-17-10-4-3-8(14)7-11(10)18-13/h3-7,9H,2,14H2,1H3,(H,16,17)
InChIKeyXWCQPFWRCBRVRB-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.43
Rot. Bonds4

About 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine

2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79892589) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79892589
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCCC(Nc1nc2ccc(N)cc2o1)c1nccs1
InChIInChI=1S/C13H14N4OS/c1-2-9(12-15-5-6-19-12)16-13-17-10-4-3-8(14)7-11(10)18-13/h3-7,9H,2,14H2,1H3,(H,16,17)
InChIKeyXWCQPFWRCBRVRB-UHFFFAOYSA-N
XLogP3.43
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine (CID 79892589) is 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine is CCC(Nc1nc2ccc(N)cc2o1)c1nccs1.
What is the InChIKey of 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is XWCQPFWRCBRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-9(12-15-5-6-19-12)16-13-17-10-4-3-8(14)7-11(10)18-13/h3-7,9H,2,14H2,1H3,(H,16,17).
What are the key properties of 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine?
2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 274.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79892589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).