N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine

C16H22FN3S — CID 107130488

IUPACN-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-6-18-13(11-8-7-10(2)12(17)9-11)14-15(16(3,4)5)19-20-21-14/h7-9,13,18H,6H2,1-5H3
InChIKeyXUQMMKFITPVRGE-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.98
Rot. Bonds4

About N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine

N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine (PubChem CID 107130488) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
PubChem CID107130488
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-6-18-13(11-8-7-10(2)12(17)9-11)14-15(16(3,4)5)19-20-21-14/h7-9,13,18H,6H2,1-5H3
InChIKeyXUQMMKFITPVRGE-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylthiadiazol-5-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 107130322
N-[(3-fluoro-4-methylphenyl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 107130257
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 105142006
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096903
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 105142749
N-[(5-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methyl]ethanamine
CID 105167359
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
CID 105088130
[(4-tert-butylthiadiazol-5-yl)-(4-fluoro-3-methylphenyl)methyl]hydrazine
CID 105302694
[(4-tert-butylthiadiazol-5-yl)-(3,4-difluorophenyl)methyl]hydrazine
CID 105305034
1-(4-tert-butylthiadiazol-5-yl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 107561888
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 43492849
N-[(2,4-difluorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 43491057

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine (CID 107130488) is N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(F)c1)c1snnc1C(C)(C)C.
What is the InChIKey of N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
The InChIKey is XUQMMKFITPVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-6-18-13(11-8-7-10(2)12(17)9-11)14-15(16(3,4)5)19-20-21-14/h7-9,13,18H,6H2,1-5H3.
What are the key properties of N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine?
N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine has a molecular weight of 307.44 g/mol, XLogP of 3.98, 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-fluoro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).