N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H20Cl2F3N3OS — CID 119537157

IUPACN-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCC1CCNC1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-3-1-2-12(8-13)16-23-14(10-25-16)15(24)22-7-5-11-4-6-21-9-11;;/h1-3,8,10-11,21H,4-7,9H2,(H,22,24);2*1H
InChIKeyANBZRNGAGMVJJM-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.40
Rot. Bonds5

About N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119537157) has the molecular formula C17H20Cl2F3N3OS and a molecular weight of 442.33 g/mol. Its IUPAC name is N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119537157
Molecular FormulaC17H20Cl2F3N3OS
Molecular Weight442.33 g/mol
Exact Mass441.07
IUPAC NameN-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCC1CCNC1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-3-1-2-12(8-13)16-23-14(10-25-16)15(24)22-7-5-11-4-6-21-9-11;;/h1-3,8,10-11,21H,4-7,9H2,(H,22,24);2*1H
InChIKeyANBZRNGAGMVJJM-UHFFFAOYSA-N
XLogP4.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119448321
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CID 119538180
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
2-(4-fluorophenyl)-N-(2-piperidin-3-ylethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119556217
3-(4-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride
CID 119535155
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119553730
2-(1-phenylpyrazol-4-yl)-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119537526
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-methyl-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119443831
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
N-(2-piperidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119537157) is N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCC1CCNC1)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is ANBZRNGAGMVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-3-1-2-12(8-13)16-23-14(10-25-16)15(24)22-7-5-11-4-6-21-9-11;;/h1-3,8,10-11,21H,4-7,9H2,(H,22,24);2*1H.
What are the key properties of N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 442.33 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119537157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).