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

C13H14N4OS — CID 79892726

IUPAC2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ncsc1CN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H14N4OS/c1-8-11(19-7-15-8)6-17(2)13-16-12-9(14)4-3-5-10(12)18-13/h3-5,7H,6,14H2,1-2H3
InChIKeyLAIRLUSSGVZGJT-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.81
Rot. Bonds3

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

2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79892726) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79892726
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ncsc1CN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H14N4OS/c1-8-11(19-7-15-8)6-17(2)13-16-12-9(14)4-3-5-10(12)18-13/h3-5,7H,6,14H2,1-2H3
InChIKeyLAIRLUSSGVZGJT-UHFFFAOYSA-N
XLogP2.81
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79892726) is 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine is Cc1ncsc1CN(C)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is LAIRLUSSGVZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-11(19-7-15-8)6-17(2)13-16-12-9(14)4-3-5-10(12)18-13/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 274.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).