1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine

C17H21ClFN3S — CID 25189623

IUPAC1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
SMILESCCCCC(NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFN3S/c1-2-3-7-14(16-12(18)5-4-6-13(16)19)20-10-15-17(11-8-9-11)21-22-23-15/h4-6,11,14,20H,2-3,7-10H2,1H3
InChIKeyVZJHDPJSKHYDOI-UHFFFAOYSA-N
MW353.89 g/mol
LogP5.23
Rot. Bonds8

About 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine

1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine (PubChem CID 25189623) has the molecular formula C17H21ClFN3S and a molecular weight of 353.89 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
PubChem CID25189623
Molecular FormulaC17H21ClFN3S
Molecular Weight353.89 g/mol
Exact Mass353.11
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
SMILESCCCCC(NCc1snnc1C1CC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFN3S/c1-2-3-7-14(16-12(18)5-4-6-13(16)19)20-10-15-17(11-8-9-11)21-22-23-15/h4-6,11,14,20H,2-3,7-10H2,1H3
InChIKeyVZJHDPJSKHYDOI-UHFFFAOYSA-N
XLogP5.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine (CID 25189623) is 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine is CCCCC(NCc1snnc1C1CC1)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The InChIKey is VZJHDPJSKHYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3S/c1-2-3-7-14(16-12(18)5-4-6-13(16)19)20-10-15-17(11-8-9-11)21-22-23-15/h4-6,11,14,20H,2-3,7-10H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine has a molecular weight of 353.89 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine is sourced from PubChem (CID 25189623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).