N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride

C26H29ClF3N3S — CID 78319728

IUPACN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C.Cl
InChIInChI=1S/C26H28F3N3S.ClH/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20;/h9-12,14-16H,4-8,13H2,1-3H3;1H/b30-16+;
InChIKeyPGZHDBOLYUEUBQ-IGNXELRDSA-N
MW508.05 g/mol
LogP7.64
Rot. Bonds6

About N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride

N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride (PubChem CID 78319728) has the molecular formula C26H29ClF3N3S and a molecular weight of 508.05 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride
PubChem CID78319728
Molecular FormulaC26H29ClF3N3S
Molecular Weight508.05 g/mol
Exact Mass507.17
IUPAC NameN-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C.Cl
InChIInChI=1S/C26H28F3N3S.ClH/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20;/h9-12,14-16H,4-8,13H2,1-3H3;1H/b30-16+;
InChIKeyPGZHDBOLYUEUBQ-IGNXELRDSA-N
XLogP7.64
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 57.64
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride?
The IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride (CID 78319728) is N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride.
What is the SMILES notation for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride?
The canonical SMILES for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride is CCN(C)/C=N/c1cc(C(F)(F)F)c(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C.Cl.
What is the InChIKey of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride?
The InChIKey is PGZHDBOLYUEUBQ-IGNXELRDSA-N. The full InChI is InChI=1S/C26H28F3N3S.ClH/c1-4-32(3)16-30-23-14-22(26(27,28)29)21(11-17(23)2)13-25-31-24(15-33-25)20-10-9-18-7-5-6-8-19(18)12-20;/h9-12,14-16H,4-8,13H2,1-3H3;1H/b30-16+;.
What are the key properties of N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride?
N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride has a molecular weight of 508.05 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)phenyl]methanimidamide;hydrochloride is sourced from PubChem (CID 78319728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).