N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid

C20H17F4N5O4S — CID 166363512

IUPACN-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid
SMILESNc1ccnc(CNC(=O)C(=O)NCc2nc(-c3ccccc3F)cs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN5O2S.C2HF3O2/c19-14-4-2-1-3-13(14)15-10-27-16(24-15)9-23-18(26)17(25)22-8-12-7-11(20)5-6-21-12;3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H2,20,21)(H,22,25)(H,23,26);(H,6,7)
InChIKeyOTGKYHIHGMPJFN-UHFFFAOYSA-N
MW499.45 g/mol
LogP2.49
Rot. Bonds5

About N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid

N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid (PubChem CID 166363512) has the molecular formula C20H17F4N5O4S and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid
PubChem CID166363512
Molecular FormulaC20H17F4N5O4S
Molecular Weight499.45 g/mol
Exact Mass499.09
IUPAC NameN-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid
SMILESNc1ccnc(CNC(=O)C(=O)NCc2nc(-c3ccccc3F)cs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN5O2S.C2HF3O2/c19-14-4-2-1-3-13(14)15-10-27-16(24-15)9-23-18(26)17(25)22-8-12-7-11(20)5-6-21-12;3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H2,20,21)(H,22,25)(H,23,26);(H,6,7)
InChIKeyOTGKYHIHGMPJFN-UHFFFAOYSA-N
XLogP2.49
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 116969906
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethylcarbamic acid
CID 68925492
[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl-methylcarbamic acid
CID 68925488
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;hydrobromide
CID 127046715
ethyl 2-oxo-2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methylamino]acetate
CID 110317930
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962931
1-[(4-amino-2-pyridinyl)methyl]-3-methylurea
CID 154843666
(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 68628814
2,6-bis(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313699
ethyl 1-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127819
1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 62647488
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 70776210

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid (CID 166363512) is N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid is Nc1ccnc(CNC(=O)C(=O)NCc2nc(-c3ccccc3F)cs2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OTGKYHIHGMPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S.C2HF3O2/c19-14-4-2-1-3-13(14)15-10-27-16(24-15)9-23-18(26)17(25)22-8-12-7-11(20)5-6-21-12;3-2(4,5)1(6)7/h1-7,10H,8-9H2,(H2,20,21)(H,22,25)(H,23,26);(H,6,7).
What are the key properties of N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid?
N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-pyridinyl)methyl]-N'-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).