N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine

C20H20FN3O2S2 — CID 9423125

IUPACN-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)N1CCCc2cc(-c3csc(NCc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C20H20FN3O2S2/c1-28(25,26)24-10-2-3-16-11-15(6-9-19(16)24)18-13-27-20(23-18)22-12-14-4-7-17(21)8-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyOJNPWDKPFHVENH-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.27
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine

N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine (PubChem CID 9423125) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine
PubChem CID9423125
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)N1CCCc2cc(-c3csc(NCc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C20H20FN3O2S2/c1-28(25,26)24-10-2-3-16-11-15(6-9-19(16)24)18-13-27-20(23-18)22-12-14-4-7-17(21)8-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyOJNPWDKPFHVENH-UHFFFAOYSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine (CID 9423125) is N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine is CS(=O)(=O)N1CCCc2cc(-c3csc(NCc4ccc(F)cc4)n3)ccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is OJNPWDKPFHVENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-28(25,26)24-10-2-3-16-11-15(6-9-19(16)24)18-13-27-20(23-18)22-12-14-4-7-17(21)8-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine?
N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 417.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 9423125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).