3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine

C12H13ClFN3S — CID 114034777

IUPAC3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine
SMILESCc1ncsc1CN(C)c1ncc(F)cc1CCl
InChIInChI=1S/C12H13ClFN3S/c1-8-11(18-7-16-8)6-17(2)12-9(4-13)3-10(14)5-15-12/h3,5,7H,4,6H2,1-2H3
InChIKeyMTGVMNKKHXYTOV-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.36
Rot. Bonds4

About 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine

3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine (PubChem CID 114034777) has the molecular formula C12H13ClFN3S and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine
PubChem CID114034777
Molecular FormulaC12H13ClFN3S
Molecular Weight285.77 g/mol
Exact Mass285.05
IUPAC Name3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine
SMILESCc1ncsc1CN(C)c1ncc(F)cc1CCl
InChIInChI=1S/C12H13ClFN3S/c1-8-11(18-7-16-8)6-17(2)12-9(4-13)3-10(14)5-15-12/h3,5,7H,4,6H2,1-2H3
InChIKeyMTGVMNKKHXYTOV-UHFFFAOYSA-N
XLogP3.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 105067467
5-(aminomethyl)-3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine
CID 63837907
6-chloro-N,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 63838232
4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 112751823
4-(aminomethyl)-2,6-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63837489
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
2-(2-aminobutyl)-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63840153
4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(propylaminomethyl)aniline
CID 63837145
5-(2-aminobutyl)-N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine
CID 80630719
3-(aminomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazin-2-amine
CID 55259980
4-(aminomethyl)-3-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 115366884
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine (CID 114034777) is 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine is Cc1ncsc1CN(C)c1ncc(F)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine?
The InChIKey is MTGVMNKKHXYTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-8-11(18-7-16-8)6-17(2)12-9(4-13)3-10(14)5-15-12/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine?
3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine has a molecular weight of 285.77 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 114034777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).