N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine

C16H22FN3S — CID 105143012

IUPACN-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(C)c1)c1snnc1CCC
InChIInChI=1S/C16H22FN3S/c1-4-6-14-16(21-20-19-14)15(18-9-5-2)12-7-8-13(17)11(3)10-12/h7-8,10,15,18H,4-6,9H2,1-3H3
InChIKeyKIOYWZUOKPNHQV-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.03
Rot. Bonds7

About N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine

N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine (PubChem CID 105143012) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
PubChem CID105143012
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(C)c1)c1snnc1CCC
InChIInChI=1S/C16H22FN3S/c1-4-6-14-16(21-20-19-14)15(18-9-5-2)12-7-8-13(17)11(3)10-12/h7-8,10,15,18H,4-6,9H2,1-3H3
InChIKeyKIOYWZUOKPNHQV-UHFFFAOYSA-N
XLogP4.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-5-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 105170013
N-[(3-fluoro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413566
N-[(3,6-dimethylpyridazin-4-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105143076
N-[(4-fluoro-3-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 60929622
N-[(4-ethylthiadiazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 105092612
N-[(4-fluoro-3-methylphenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105142994
N-[(4-fluoro-3-methylphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 62121915
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(3-fluoro-4-methylphenyl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 107130257
N-[(4-fluoro-3-methylphenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 79721561
N-[(2,5-dimethylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413548
N-[(2,5-difluorophenyl)-(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 105143839

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine (CID 105143012) is N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(C)c1)c1snnc1CCC.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The InChIKey is KIOYWZUOKPNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-4-6-14-16(21-20-19-14)15(18-9-5-2)12-7-8-13(17)11(3)10-12/h7-8,10,15,18H,4-6,9H2,1-3H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105143012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).