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

C15H17FN2O2S — CID 75391179

IUPACN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline
SMILESCOc1cc(F)c(NCc2csc(C3CC3)n2)cc1OC
InChIInChI=1S/C15H17FN2O2S/c1-19-13-5-11(16)12(6-14(13)20-2)17-7-10-8-21-15(18-10)9-3-4-9/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCBFMLGPPULLUEC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.79
Rot. Bonds6

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

N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline (PubChem CID 75391179) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline
PubChem CID75391179
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline
SMILESCOc1cc(F)c(NCc2csc(C3CC3)n2)cc1OC
InChIInChI=1S/C15H17FN2O2S/c1-19-13-5-11(16)12(6-14(13)20-2)17-7-10-8-21-15(18-10)9-3-4-9/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCBFMLGPPULLUEC-UHFFFAOYSA-N
XLogP3.79
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline?
The IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline (CID 75391179) is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline?
The canonical SMILES for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline is COc1cc(F)c(NCc2csc(C3CC3)n2)cc1OC.
What is the InChIKey of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline?
The InChIKey is CBFMLGPPULLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-19-13-5-11(16)12(6-14(13)20-2)17-7-10-8-21-15(18-10)9-3-4-9/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline?
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline has a molecular weight of 308.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline is sourced from PubChem (CID 75391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).