4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C44H55N9S2 — CID 160872316

IUPAC4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C.Cc1cc(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)c(C)cc1N
InChIInChI=1S/C24H31N5S.C20H24N4S/c1-8-29(7)15-27-19-10-16(2)18(9-17(19)3)11-23-28-21(14-30-23)20-12-26-22(13-25-20)24(4,5)6;1-12-7-15(21)13(2)6-14(12)8-19-24-17(11-25-19)16-9-23-18(10-22-16)20(3,4)5/h9-10,12-15H,8,11H2,1-7H3;6-7,9-11H,8,21H2,1-5H3/b27-15+;
InChIKeySLXKDSRUSGAJAO-VVGWLSNUSA-N
MW774.12 g/mol
LogP10.40
Rot. Bonds9

About 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 160872316) has the molecular formula C44H55N9S2 and a molecular weight of 774.12 g/mol. Its IUPAC name is 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound Name4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID160872316
Molecular FormulaC44H55N9S2
Molecular Weight774.12 g/mol
Exact Mass773.40
IUPAC Name4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C.Cc1cc(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)c(C)cc1N
InChIInChI=1S/C24H31N5S.C20H24N4S/c1-8-29(7)15-27-19-10-16(2)18(9-17(19)3)11-23-28-21(14-30-23)20-12-26-22(13-25-20)24(4,5)6;1-12-7-15(21)13(2)6-14(12)8-19-24-17(11-25-19)16-9-23-18(10-22-16)20(3,4)5/h9-10,12-15H,8,11H2,1-7H3;6-7,9-11H,8,21H2,1-5H3/b27-15+;
InChIKeySLXKDSRUSGAJAO-VVGWLSNUSA-N
XLogP10.40
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.12
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 160872316) is 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C.Cc1cc(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)c(C)cc1N.
What is the InChIKey of 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is SLXKDSRUSGAJAO-VVGWLSNUSA-N. The full InChI is InChI=1S/C24H31N5S.C20H24N4S/c1-8-29(7)15-27-19-10-16(2)18(9-17(19)3)11-23-28-21(14-30-23)20-12-26-22(13-25-20)24(4,5)6;1-12-7-15(21)13(2)6-14(12)8-19-24-17(11-25-19)16-9-23-18(10-22-16)20(3,4)5/h9-10,12-15H,8,11H2,1-7H3;6-7,9-11H,8,21H2,1-5H3/b27-15+;.
What are the key properties of 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 774.12 g/mol, XLogP of 10.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 160872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).