N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline

C15H18ClFN2OS — CID 168582652

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
SMILESCCC(CC)Oc1cccc(F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C15H18ClFN2OS/c1-3-10(4-2)20-13-7-5-6-12(17)14(13)18-8-11-9-19-15(16)21-11/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyKUAAHLLHIZYTEA-UHFFFAOYSA-N
MW328.84 g/mol
LogP5.12
Rot. Bonds7

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline (PubChem CID 168582652) has the molecular formula C15H18ClFN2OS and a molecular weight of 328.84 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
PubChem CID168582652
Molecular FormulaC15H18ClFN2OS
Molecular Weight328.84 g/mol
Exact Mass328.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
SMILESCCC(CC)Oc1cccc(F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C15H18ClFN2OS/c1-3-10(4-2)20-13-7-5-6-12(17)14(13)18-8-11-9-19-15(16)21-11/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyKUAAHLLHIZYTEA-UHFFFAOYSA-N
XLogP5.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
CID 168580763
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorobenzenesulfonamide
CID 168581306
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
CID 168582107
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]cyclohexan-1-ol
CID 168581229
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)aniline
CID 168580268
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline (CID 168582652) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline is CCC(CC)Oc1cccc(F)c1NCc1cnc(Cl)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline?
The InChIKey is KUAAHLLHIZYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2OS/c1-3-10(4-2)20-13-7-5-6-12(17)14(13)18-8-11-9-19-15(16)21-11/h5-7,9-10,18H,3-4,8H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline has a molecular weight of 328.84 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline is sourced from PubChem (CID 168582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).