3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C23H22F3N7O6S — CID 166325957

IUPAC3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCC(Cc1cn(-c2cccc(C(=O)O)c2)nn1)NC(=O)c1csc(-c2cnc[nH]2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O4S.C2HF3O2/c1-32-6-5-14(24-19(29)18-11-33-20(25-18)17-9-22-12-23-17)8-15-10-28(27-26-15)16-4-2-3-13(7-16)21(30)31;3-2(4,5)1(6)7/h2-4,7,9-12,14H,5-6,8H2,1H3,(H,22,23)(H,24,29)(H,30,31);(H,6,7)
InChIKeyOPISAAZVKHDJSO-UHFFFAOYSA-N
MW581.53 g/mol
LogP2.82
Rot. Bonds10

About 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166325957) has the molecular formula C23H22F3N7O6S and a molecular weight of 581.53 g/mol. Its IUPAC name is 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID166325957
Molecular FormulaC23H22F3N7O6S
Molecular Weight581.53 g/mol
Exact Mass581.13
IUPAC Name3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCC(Cc1cn(-c2cccc(C(=O)O)c2)nn1)NC(=O)c1csc(-c2cnc[nH]2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O4S.C2HF3O2/c1-32-6-5-14(24-19(29)18-11-33-20(25-18)17-9-22-12-23-17)8-15-10-28(27-26-15)16-4-2-3-13(7-16)21(30)31;3-2(4,5)1(6)7/h2-4,7,9-12,14H,5-6,8H2,1H3,(H,22,23)(H,24,29)(H,30,31);(H,6,7)
InChIKeyOPISAAZVKHDJSO-UHFFFAOYSA-N
XLogP2.82
TPSA185.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.53
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1H-imidazol-5-yl)-1,3-thiazole-4-carboxamide
CID 172595718
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
N-[1-(difluoromethyl)cyclohexyl]-2-(1H-imidazol-5-yl)-1,3-thiazole-4-carboxamide
CID 172595765
3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
CID 171354600
N-(1-amino-4-methylpentan-2-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 119588329
2-(1-phenylpyrazol-4-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 176630308
N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557
N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
CID 95086934
N-[1-(1-cyclopropylethyl)pyrazol-4-yl]-2-(1H-imidazol-5-yl)-1,3-thiazole-4-carboxamide
CID 167957814
3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 71240060
4-methoxy-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 120702327
3-pyrazol-1-yl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 166325957) is 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is COCCC(Cc1cn(-c2cccc(C(=O)O)c2)nn1)NC(=O)c1csc(-c2cnc[nH]2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OPISAAZVKHDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S.C2HF3O2/c1-32-6-5-14(24-19(29)18-11-33-20(25-18)17-9-22-12-23-17)8-15-10-28(27-26-15)16-4-2-3-13(7-16)21(30)31;3-2(4,5)1(6)7/h2-4,7,9-12,14H,5-6,8H2,1H3,(H,22,23)(H,24,29)(H,30,31);(H,6,7).
What are the key properties of 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(1H-imidazol-5-yl)-1,3-thiazole-4-carbonyl]amino]-4-methoxybutyl]triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166325957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).