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

C14H16Cl2F3N3OS — CID 119408105

IUPACN-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H14F3N3OS.2ClH/c15-14(16,17)10-4-1-3-9(7-10)13-20-11(8-22-13)12(21)19-6-2-5-18;;/h1,3-4,7-8H,2,5-6,18H2,(H,19,21);2*1H
InChIKeyNCWYKCWTPOTERG-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.75
Rot. Bonds5

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

N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119408105) has the molecular formula C14H16Cl2F3N3OS and a molecular weight of 402.27 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119408105
Molecular FormulaC14H16Cl2F3N3OS
Molecular Weight402.27 g/mol
Exact Mass401.03
IUPAC NameN-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H14F3N3OS.2ClH/c15-14(16,17)10-4-1-3-9(7-10)13-20-11(8-22-13)12(21)19-6-2-5-18;;/h1,3-4,7-8H,2,5-6,18H2,(H,19,21);2*1H
InChIKeyNCWYKCWTPOTERG-UHFFFAOYSA-N
XLogP3.75
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119448321
N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119537157
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 67112020
N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110000611
N-(2-amino-1-cyclopropylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119616726
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 97259296
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86881620
2-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46065628
N-(2-aminoethyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 39162463

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119408105) is N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCCCNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is NCWYKCWTPOTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS.2ClH/c15-14(16,17)10-4-1-3-9(7-10)13-20-11(8-22-13)12(21)19-6-2-5-18;;/h1,3-4,7-8H,2,5-6,18H2,(H,19,21);2*1H.
What are the key properties of N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 402.27 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119408105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).