N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine

C16H21FN2OS — CID 62543631

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nc(C)c(C)s1)c1ccc(F)cc1C
InChIInChI=1S/C16H21FN2OS/c1-10-9-13(17)5-6-14(10)15(18-7-8-20-4)16-19-11(2)12(3)21-16/h5-6,9,15,18H,7-8H2,1-4H3
InChIKeyUKNOVXBPEVUGQN-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.53
Rot. Bonds6

About N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine

N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine (PubChem CID 62543631) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine
PubChem CID62543631
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nc(C)c(C)s1)c1ccc(F)cc1C
InChIInChI=1S/C16H21FN2OS/c1-10-9-13(17)5-6-14(10)15(18-7-8-20-4)16-19-11(2)12(3)21-16/h5-6,9,15,18H,7-8H2,1-4H3
InChIKeyUKNOVXBPEVUGQN-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62542963
N-[(3,4-dichlorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62544919
N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 62544757
1-(2,4-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 43177273
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 55156590
N-[(2,3-difluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 63668272
N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 102764221
1-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 61332320
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63419671
N-[(2,6-difluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61334582
N-[(3-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81273573
N-[(2,3-difluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 63667756

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine (CID 62543631) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine is COCCNC(c1nc(C)c(C)s1)c1ccc(F)cc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is UKNOVXBPEVUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-10-9-13(17)5-6-14(10)15(18-7-8-20-4)16-19-11(2)12(3)21-16/h5-6,9,15,18H,7-8H2,1-4H3.
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 308.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(4-fluoro-2-methylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 62543631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).