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

C16H13ClFN3S — CID 89478221

IUPAC2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
SMILESNCC(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H13ClFN3S/c17-13-7-11(1-2-14(13)18)16-21-9-15(22-16)12(8-19)10-3-5-20-6-4-10/h1-7,9,12H,8,19H2
InChIKeyJCNAIRYHVHAKOD-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.09
Rot. Bonds4

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

2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine (PubChem CID 89478221) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
PubChem CID89478221
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
SMILESNCC(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H13ClFN3S/c17-13-7-11(1-2-14(13)18)16-21-9-15(22-16)12(8-19)10-3-5-20-6-4-10/h1-7,9,12H,8,19H2
InChIKeyJCNAIRYHVHAKOD-UHFFFAOYSA-N
XLogP4.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine (CID 89478221) is 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine is NCC(c1ccncc1)c1cnc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine?
The InChIKey is JCNAIRYHVHAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c17-13-7-11(1-2-14(13)18)16-21-9-15(22-16)12(8-19)10-3-5-20-6-4-10/h1-7,9,12H,8,19H2.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine?
2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine has a molecular weight of 333.82 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine is sourced from PubChem (CID 89478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).