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

C18H24Cl2F3N3OS — CID 119660482

IUPACN-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C18H22F3N3OS.2ClH/c1-11(2)14(22)7-8-24(3)17(25)15-10-26-16(23-15)12-5-4-6-13(9-12)18(19,20)21;;/h4-6,9-11,14H,7-8,22H2,1-3H3;2*1H
InChIKeyNAGHFVJNFLDABH-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.12
Rot. Bonds6

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

N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119660482) has the molecular formula C18H24Cl2F3N3OS and a molecular weight of 458.38 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119660482
Molecular FormulaC18H24Cl2F3N3OS
Molecular Weight458.38 g/mol
Exact Mass457.10
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C18H22F3N3OS.2ClH/c1-11(2)14(22)7-8-24(3)17(25)15-10-26-16(23-15)12-5-4-6-13(9-12)18(19,20)21;;/h4-6,9-11,14H,7-8,22H2,1-3H3;2*1H
InChIKeyNAGHFVJNFLDABH-UHFFFAOYSA-N
XLogP5.12
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-(3-amino-4-methylpentyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119657415
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
N-methyl-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119443831
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
2-acetamido-N-(3-amino-4-methylpentyl)-N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119659632
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119553730
N-(3-amino-4-methylpentyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119661315
N-(3-amino-4-methylpentyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 81487190
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119660482) is N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CC(C)C(N)CCN(C)C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.Cl.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is NAGHFVJNFLDABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3OS.2ClH/c1-11(2)14(22)7-8-24(3)17(25)15-10-26-16(23-15)12-5-4-6-13(9-12)18(19,20)21;;/h4-6,9-11,14H,7-8,22H2,1-3H3;2*1H.
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 458.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119660482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).