2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride

C17H22Cl2FN3O2S — CID 119550008

IUPAC2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)C1CCNC1.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-11-16(17(22)21(2)13-7-8-19-9-13)24-15(20-11)10-23-14-5-3-12(18)4-6-14;;/h3-6,13,19H,7-10H2,1-2H3;2*1H
InChIKeyZHUJDCGQUHCMMZ-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.45
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride

2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 119550008) has the molecular formula C17H22Cl2FN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID119550008
Molecular FormulaC17H22Cl2FN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.08
IUPAC Name2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)C1CCNC1.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-11-16(17(22)21(2)13-7-8-19-9-13)24-15(20-11)10-23-14-5-3-12(18)4-6-14;;/h3-6,13,19H,7-10H2,1-2H3;2*1H
InChIKeyZHUJDCGQUHCMMZ-UHFFFAOYSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-N-propyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119532088
5-[(4-fluorophenoxy)methyl]-N-methyl-N-pyrrolidin-3-ylfuran-2-carboxamide;hydrochloride
CID 119549878
2-[(4-fluorophenyl)methyl]-4-methyl-N-propyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119530004
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methylpropyl)-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 112818930
4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119554564
N-ethyl-2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 112817351
2-cyclopentyl-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119554200
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 167986981
4-(cyclopropylmethoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551835
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 119550008) is 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride is Cc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)C1CCNC1.Cl.Cl.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is ZHUJDCGQUHCMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S.2ClH/c1-11-16(17(22)21(2)13-7-8-19-9-13)24-15(20-11)10-23-14-5-3-12(18)4-6-14;;/h3-6,13,19H,7-10H2,1-2H3;2*1H.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride?
2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 422.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119550008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).