2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine

C14H16N4OS — CID 79893422

IUPAC2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1nc(C)c(C(C)Nc2nc3c(N)cccc3o2)s1
InChIInChI=1S/C14H16N4OS/c1-7-13(20-9(3)16-7)8(2)17-14-18-12-10(15)5-4-6-11(12)19-14/h4-6,8H,15H2,1-3H3,(H,17,18)
InChIKeyWNBHPFQWTGXPPB-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.66
Rot. Bonds3

About 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine

2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79893422) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79893422
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1nc(C)c(C(C)Nc2nc3c(N)cccc3o2)s1
InChIInChI=1S/C14H16N4OS/c1-7-13(20-9(3)16-7)8(2)17-14-18-12-10(15)5-4-6-11(12)19-14/h4-6,8H,15H2,1-3H3,(H,17,18)
InChIKeyWNBHPFQWTGXPPB-UHFFFAOYSA-N
XLogP3.66
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.66
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-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine (CID 79893422) is 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine is Cc1nc(C)c(C(C)Nc2nc3c(N)cccc3o2)s1.
What is the InChIKey of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is WNBHPFQWTGXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-7-13(20-9(3)16-7)8(2)17-14-18-12-10(15)5-4-6-11(12)19-14/h4-6,8H,15H2,1-3H3,(H,17,18).
What are the key properties of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine?
2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 288.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).