1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine

C16H13ClFN3S — CID 71544465

IUPAC1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine
SMILESCC(N)(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H13ClFN3S/c1-16(19,11-4-6-20-7-5-11)14-9-21-15(22-14)10-2-3-13(18)12(17)8-10/h2-9H,19H2,1H3
InChIKeyWVXVXOBDHKCNMF-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.22
Rot. Bonds3

About 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine

1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine (PubChem CID 71544465) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine
PubChem CID71544465
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine
SMILESCC(N)(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H13ClFN3S/c1-16(19,11-4-6-20-7-5-11)14-9-21-15(22-14)10-2-3-13(18)12(17)8-10/h2-9H,19H2,1H3
InChIKeyWVXVXOBDHKCNMF-UHFFFAOYSA-N
XLogP4.22
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine (CID 71544465) is 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine is CC(N)(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine?
The InChIKey is WVXVXOBDHKCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-16(19,11-4-6-20-7-5-11)14-9-21-15(22-14)10-2-3-13(18)12(17)8-10/h2-9H,19H2,1H3.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine?
1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine has a molecular weight of 333.82 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 71544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).