3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine

C20H15ClFN3S — CID 126530920

IUPAC3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncs2)ccc1F
InChIInChI=1S/C20H15ClFN3S/c1-12(15-8-13(6-7-17(15)22)19-10-23-11-26-19)25-20-14-4-2-3-5-18(14)24-9-16(20)21/h2-12H,1H3,(H,24,25)/t12-/m1/s1
InChIKeyRDEZSRSCQUBMMY-GFCCVEGCSA-N
MW383.88 g/mol
LogP6.32
Rot. Bonds4

About 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine

3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine (PubChem CID 126530920) has the molecular formula C20H15ClFN3S and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine
PubChem CID126530920
Molecular FormulaC20H15ClFN3S
Molecular Weight383.88 g/mol
Exact Mass383.07
IUPAC Name3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncs2)ccc1F
InChIInChI=1S/C20H15ClFN3S/c1-12(15-8-13(6-7-17(15)22)19-10-23-11-26-19)25-20-14-4-2-3-5-18(14)24-9-16(20)21/h2-12H,1H3,(H,24,25)/t12-/m1/s1
InChIKeyRDEZSRSCQUBMMY-GFCCVEGCSA-N
XLogP6.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine (CID 126530920) is 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncs2)ccc1F.
What is the InChIKey of 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine?
The InChIKey is RDEZSRSCQUBMMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15ClFN3S/c1-12(15-8-13(6-7-17(15)22)19-10-23-11-26-19)25-20-14-4-2-3-5-18(14)24-9-16(20)21/h2-12H,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine?
3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine has a molecular weight of 383.88 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]ethyl]quinolin-4-amine is sourced from PubChem (CID 126530920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).