(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C17H23N5O — CID 95223818

IUPAC(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C17H23N5O/c1-12(9-22-11-18-10-20-22)19-8-16-21-14-7-13(17(2,3)4)5-6-15(14)23-16/h5-7,10-12,19H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyILQNUPDLBMITTK-GFCCVEGCSA-N
MW313.41 g/mol
LogP2.90
Rot. Bonds5

About (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 95223818) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID95223818
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C17H23N5O/c1-12(9-22-11-18-10-20-22)19-8-16-21-14-7-13(17(2,3)4)5-6-15(14)23-16/h5-7,10-12,19H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyILQNUPDLBMITTK-GFCCVEGCSA-N
XLogP2.90
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 95223818) is (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is C[C@H](Cn1cncn1)NCc1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is ILQNUPDLBMITTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12(9-22-11-18-10-20-22)19-8-16-21-14-7-13(17(2,3)4)5-6-15(14)23-16/h5-7,10-12,19H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 313.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 95223818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).