N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline

C20H17F3N2OS — CID 99636640

IUPACN-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2csc([C@H]3CCCO3)n2)cc(F)c1F
InChIInChI=1S/C20H17F3N2OS/c21-15-8-12(9-16(22)19(15)23)14-4-1-2-5-17(14)24-10-13-11-27-20(25-13)18-6-3-7-26-18/h1-2,4-5,8-9,11,18,24H,3,6-7,10H2/t18-/m1/s1
InChIKeyMFCKOFVNBQMQDE-GOSISDBHSA-N
MW390.43 g/mol
LogP5.69
Rot. Bonds5

About N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline

N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline (PubChem CID 99636640) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline.

Molecular Properties

Compound NameN-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline
PubChem CID99636640
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC NameN-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2csc([C@H]3CCCO3)n2)cc(F)c1F
InChIInChI=1S/C20H17F3N2OS/c21-15-8-12(9-16(22)19(15)23)14-4-1-2-5-17(14)24-10-13-11-27-20(25-13)18-6-3-7-26-18/h1-2,4-5,8-9,11,18,24H,3,6-7,10H2/t18-/m1/s1
InChIKeyMFCKOFVNBQMQDE-GOSISDBHSA-N
XLogP5.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
CID 99701326
(1R)-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]-1-phenylethanamine
CID 86782178
[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methanamine
CID 64982766
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
CID 75378275
N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 65328319
2-[2-(oxolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 65328335
4-[(3-chloro-2-fluorophenoxy)methyl]-2-(oxolan-2-yl)-1,3-thiazole
CID 126774700
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine
CID 97333428
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
CID 97013740
[2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 99697878
[2-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 126774616
4-chloro-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methoxy]benzamide
CID 97245755

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline?
The IUPAC name of N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline (CID 99636640) is N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline.
What is the SMILES notation for N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline?
The canonical SMILES for N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline is Fc1cc(-c2ccccc2NCc2csc([C@H]3CCCO3)n2)cc(F)c1F.
What is the InChIKey of N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline?
The InChIKey is MFCKOFVNBQMQDE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c21-15-8-12(9-16(22)19(15)23)14-4-1-2-5-17(14)24-10-13-11-27-20(25-13)18-6-3-7-26-18/h1-2,4-5,8-9,11,18,24H,3,6-7,10H2/t18-/m1/s1.
What are the key properties of N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline?
N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline has a molecular weight of 390.43 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-2-(3,4,5-trifluorophenyl)aniline is sourced from PubChem (CID 99636640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).