N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride

C21H25Cl2FN4OS — CID 143694137

IUPACN-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCN(CC)c1ccc(CN(C(=O)c2csc(C)n2)c2ccc(F)cc2)cn1.Cl.Cl
InChIInChI=1S/C21H23FN4OS.2ClH/c1-4-25(5-2)20-11-6-16(12-23-20)13-26(18-9-7-17(22)8-10-18)21(27)19-14-28-15(3)24-19;;/h6-12,14H,4-5,13H2,1-3H3;2*1H
InChIKeyKWVJOAGFAPBWGC-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.52
Rot. Bonds7

About N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride

N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 143694137) has the molecular formula C21H25Cl2FN4OS and a molecular weight of 471.43 g/mol. Its IUPAC name is N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID143694137
Molecular FormulaC21H25Cl2FN4OS
Molecular Weight471.43 g/mol
Exact Mass470.11
IUPAC NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCN(CC)c1ccc(CN(C(=O)c2csc(C)n2)c2ccc(F)cc2)cn1.Cl.Cl
InChIInChI=1S/C21H23FN4OS.2ClH/c1-4-25(5-2)20-11-6-16(12-23-20)13-26(18-9-7-17(22)8-10-18)21(27)19-14-28-15(3)24-19;;/h6-12,14H,4-5,13H2,1-3H3;2*1H
InChIKeyKWVJOAGFAPBWGC-UHFFFAOYSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride (CID 143694137) is N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride is CCN(CC)c1ccc(CN(C(=O)c2csc(C)n2)c2ccc(F)cc2)cn1.Cl.Cl.
What is the InChIKey of N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is KWVJOAGFAPBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS.2ClH/c1-4-25(5-2)20-11-6-16(12-23-20)13-26(18-9-7-17(22)8-10-18)21(27)19-14-28-15(3)24-19;;/h6-12,14H,4-5,13H2,1-3H3;2*1H.
What are the key properties of N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride?
N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 471.43 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 143694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).