N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

C17H25Cl2N3O2S — CID 119997436

IUPACN-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCC(C)CN)s2)cc1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-4-22-14-7-5-13(6-8-14)17-20-12(3)15(23-17)16(21)19-10-11(2)9-18;;/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,21);2*1H
InChIKeyLNBOPPUNHWRKAF-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.69
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 119997436) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID119997436
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC NameN-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCC(C)CN)s2)cc1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-4-22-14-7-5-13(6-8-14)17-20-12(3)15(23-17)16(21)19-10-11(2)9-18;;/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,21);2*1H
InChIKeyLNBOPPUNHWRKAF-UHFFFAOYSA-N
XLogP3.69
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 119997436) is N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is CCOc1ccc(-c2nc(C)c(C(=O)NCC(C)CN)s2)cc1.Cl.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is LNBOPPUNHWRKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.2ClH/c1-4-22-14-7-5-13(6-8-14)17-20-12(3)15(23-17)16(21)19-10-11(2)9-18;;/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,21);2*1H.
What are the key properties of N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 406.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119997436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).