N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine

C15H19F2N3S — CID 105142006

IUPACN-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(F)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C15H19F2N3S/c1-5-18-12(9-6-10(16)8-11(17)7-9)13-14(15(2,3)4)19-20-21-13/h6-8,12,18H,5H2,1-4H3
InChIKeyNHKXBNOGNPEHSY-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.81
Rot. Bonds4

About N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine

N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine (PubChem CID 105142006) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
PubChem CID105142006
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC NameN-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(F)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C15H19F2N3S/c1-5-18-12(9-6-10(16)8-11(17)7-9)13-14(15(2,3)4)19-20-21-13/h6-8,12,18H,5H2,1-4H3
InChIKeyNHKXBNOGNPEHSY-UHFFFAOYSA-N
XLogP3.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096903
N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130488
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 105142749
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
CID 105088130
N-[(5-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methyl]ethanamine
CID 105167359
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106531768
N-[(4-tert-butylthiadiazol-5-yl)-pyrazin-2-ylmethyl]ethanamine
CID 105149972
N-[(4-tert-butylthiadiazol-5-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 105148326
N-[(4-tert-butylthiadiazol-5-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 105179246
N-[(3-fluoro-5-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 105170013
[(3,5-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]hydrazine
CID 105301889
1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105168099

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine (CID 105142006) is N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine is CCNC(c1cc(F)cc(F)c1)c1snnc1C(C)(C)C.
What is the InChIKey of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The InChIKey is NHKXBNOGNPEHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c1-5-18-12(9-6-10(16)8-11(17)7-9)13-14(15(2,3)4)19-20-21-13/h6-8,12,18H,5H2,1-4H3.
What are the key properties of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine?
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine has a molecular weight of 311.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105142006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).