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

C17H21ClFN3S — CID 130290785

IUPAC(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
SMILESCCCC[C@H](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/t14-/m0/s1
InChIKeyVZJHDPJSKHYDOI-AWEZNQCLSA-N
MW353.89 g/mol
LogP5.23
Rot. Bonds8

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

(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine (PubChem CID 130290785) has the molecular formula C17H21ClFN3S and a molecular weight of 353.89 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
PubChem CID130290785
Molecular FormulaC17H21ClFN3S
Molecular Weight353.89 g/mol
Exact Mass353.11
IUPAC Name(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
SMILESCCCC[C@H](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/t14-/m0/s1
InChIKeyVZJHDPJSKHYDOI-AWEZNQCLSA-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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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]methanamine
CID 25189824
N-[1-(2-chloro-6-fluorophenyl)pentyl]-4-cyclopropylthiadiazole-5-carboxamide
CID 44443751
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189555
(1R)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189556
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189557
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 25189623
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-1-phenylmethanamine
CID 25189624
2-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]propan-2-amine
CID 57659806
(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine
CID 130291116
(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
CID 135225016
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 25189625
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]cyclopropanamine
CID 47014143

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine (CID 130290785) is (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine is CCCC[C@H](NCc1snnc1C1CC1)c1c(F)cccc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
The InChIKey is VZJHDPJSKHYDOI-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine?
(1S)-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 (1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine is sourced from PubChem (CID 130290785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).