N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide

C25H28FN3S — CID 78319696

IUPACN-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C
InChIInChI=1S/C25H28FN3S/c1-4-29(3)16-27-23-14-22(26)21(11-17(23)2)13-25-28-24(15-30-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b27-16+
InChIKeyMWHZCRMDBPRLJJ-JVWAILMASA-N
MW421.59 g/mol
LogP6.34
Rot. Bonds6

About N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide (PubChem CID 78319696) has the molecular formula C25H28FN3S and a molecular weight of 421.59 g/mol. Its IUPAC name is N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide
PubChem CID78319696
Molecular FormulaC25H28FN3S
Molecular Weight421.59 g/mol
Exact Mass421.20
IUPAC NameN-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C
InChIInChI=1S/C25H28FN3S/c1-4-29(3)16-27-23-14-22(26)21(11-17(23)2)13-25-28-24(15-30-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b27-16+
InChIKeyMWHZCRMDBPRLJJ-JVWAILMASA-N
XLogP6.34
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide with MolForge

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Related Compounds

1-{2-[4-(2-Methyl-thiazol-4-yl)-phenyl]-ethyl}-4-naphthalen-1-yl-piperazine
CID 14727012
Bidimazium Iodide
CID 6510276
3-[(2-Cyano-ethyl)-(4-{4-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-thiazol-2-yl]-piperidin-1-ylmethyl}-phenyl)-amino]-propionitrile
CID 3809911
Benzenemethanamine, 4-[2-(4-fluorophenyl)-4-thiazolyl]-N-methyl-N-2-propenyl-
CID 5271004
2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 136244186
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
N-methyl-1-naphthalen-1-yl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]methanamine
CID 46083470
(2Z)-3-[(3-fluoro-4-methylphenyl)amino]-2-[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1838186
(2E)-3-[(3-fluoro-4-methylphenyl)amino]-2-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5939863
4-([1,1'-Biphenyl]-4-yl)-2-{2-[4-(dimethylamino)phenyl]ethen-1-yl}-3-methyl-1,3-thiazol-3-ium iodide
CID 3084362
N,N-dimethyl-4-[(Z)-2-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline;iodide
CID 6450242
Bidimazium
CID 6450243

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide (CID 78319696) is N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C.
What is the InChIKey of N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide?
The InChIKey is MWHZCRMDBPRLJJ-JVWAILMASA-N. The full InChI is InChI=1S/C25H28FN3S/c1-4-29(3)16-27-23-14-22(26)21(11-17(23)2)13-25-28-24(15-30-25)20-10-9-18-7-5-6-8-19(18)12-20/h9-12,14-16H,4-8,13H2,1-3H3/b27-16+.
What are the key properties of N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide has a molecular weight of 421.59 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 78319696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).