N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine

C16H22FN3S — CID 105088130

IUPACN-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1snnc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-5-10-18-13(11-6-8-12(17)9-7-11)14-15(16(2,3)4)19-20-21-14/h6-9,13,18H,5,10H2,1-4H3
InChIKeyPGCWGRWWRPKADA-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.06
Rot. Bonds5

About N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine

N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 105088130) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
PubChem CID105088130
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1snnc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-5-10-18-13(11-6-8-12(17)9-7-11)14-15(16(2,3)4)19-20-21-14/h6-9,13,18H,5,10H2,1-4H3
InChIKeyPGCWGRWWRPKADA-UHFFFAOYSA-N
XLogP4.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130488
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 105142006
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 105142749
N-[(4-fluorophenyl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 105087955
N-[(4-ethylthiadiazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 105092612
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096903
N-[1-(4-tert-butylthiadiazol-5-yl)-2-phenylethyl]propan-1-amine
CID 105084863
1-(4-tert-butylthiadiazol-5-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 107130322
1-(4-tert-butylthiadiazol-5-yl)-2-methyl-N-propylbutan-1-amine
CID 105170540
N-[(2,6-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494722
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine (CID 105088130) is N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1)c1snnc1C(C)(C)C.
What is the InChIKey of N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is PGCWGRWWRPKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-5-10-18-13(11-6-8-12(17)9-7-11)14-15(16(2,3)4)19-20-21-14/h6-9,13,18H,5,10H2,1-4H3.
What are the key properties of N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine?
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 4.06, 5 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)-(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105088130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).