N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine

C18H18FN3S — CID 133394548

IUPACN-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine
SMILESCc1cc(NC(c2ncc(C)s2)C2CC2)c2cccc(F)c2n1
InChIInChI=1S/C18H18FN3S/c1-10-8-15(13-4-3-5-14(19)17(13)21-10)22-16(12-6-7-12)18-20-9-11(2)23-18/h3-5,8-9,12,16H,6-7H2,1-2H3,(H,21,22)
InChIKeyOEWRGKTXDBBEAO-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.01
Rot. Bonds4

About N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine

N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine (PubChem CID 133394548) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine
PubChem CID133394548
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC NameN-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine
SMILESCc1cc(NC(c2ncc(C)s2)C2CC2)c2cccc(F)c2n1
InChIInChI=1S/C18H18FN3S/c1-10-8-15(13-4-3-5-14(19)17(13)21-10)22-16(12-6-7-12)18-20-9-11(2)23-18/h3-5,8-9,12,16H,6-7H2,1-2H3,(H,21,22)
InChIKeyOEWRGKTXDBBEAO-UHFFFAOYSA-N
XLogP5.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine?
The IUPAC name of N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine (CID 133394548) is N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine.
What is the SMILES notation for N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine?
The canonical SMILES for N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine is Cc1cc(NC(c2ncc(C)s2)C2CC2)c2cccc(F)c2n1.
What is the InChIKey of N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine?
The InChIKey is OEWRGKTXDBBEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-10-8-15(13-4-3-5-14(19)17(13)21-10)22-16(12-6-7-12)18-20-9-11(2)23-18/h3-5,8-9,12,16H,6-7H2,1-2H3,(H,21,22).
What are the key properties of N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine?
N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine has a molecular weight of 327.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-8-fluoro-2-methylquinolin-4-amine is sourced from PubChem (CID 133394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).