N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine

C13H17F2N3OS — CID 154577537

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine
SMILESCC(C)(C)c1ncc(CNCc2cc(C(F)F)on2)s1
InChIInChI=1S/C13H17F2N3OS/c1-13(2,3)12-17-7-9(20-12)6-16-5-8-4-10(11(14)15)19-18-8/h4,7,11,16H,5-6H2,1-3H3
InChIKeyWZWUVEOXHPLAAW-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.66
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine (PubChem CID 154577537) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine
PubChem CID154577537
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine
SMILESCC(C)(C)c1ncc(CNCc2cc(C(F)F)on2)s1
InChIInChI=1S/C13H17F2N3OS/c1-13(2,3)12-17-7-9(20-12)6-16-5-8-4-10(11(14)15)19-18-8/h4,7,11,16H,5-6H2,1-3H3
InChIKeyWZWUVEOXHPLAAW-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine (CID 154577537) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine is CC(C)(C)c1ncc(CNCc2cc(C(F)F)on2)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine?
The InChIKey is WZWUVEOXHPLAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-13(2,3)12-17-7-9(20-12)6-16-5-8-4-10(11(14)15)19-18-8/h4,7,11,16H,5-6H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine has a molecular weight of 301.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[5-(difluoromethyl)-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 154577537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).