3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

C16H16IN5O3S2 — CID 19551980

IUPAC3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCc1c(I)cnn1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H16IN5O3S2/c1-11-14(17)10-19-22(11)8-6-15(23)20-12-2-4-13(5-3-12)27(24,25)21-16-18-7-9-26-16/h2-5,7,9-10H,6,8H2,1H3,(H,18,21)(H,20,23)
InChIKeyIQWXLFZQKZEULV-UHFFFAOYSA-N
MW517.37 g/mol
LogP3.08
Rot. Bonds7

About 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 19551980) has the molecular formula C16H16IN5O3S2 and a molecular weight of 517.37 g/mol. Its IUPAC name is 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID19551980
Molecular FormulaC16H16IN5O3S2
Molecular Weight517.37 g/mol
Exact Mass516.97
IUPAC Name3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCc1c(I)cnn1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H16IN5O3S2/c1-11-14(17)10-19-22(11)8-6-15(23)20-12-2-4-13(5-3-12)27(24,25)21-16-18-7-9-26-16/h2-5,7,9-10H,6,8H2,1H3,(H,18,21)(H,20,23)
InChIKeyIQWXLFZQKZEULV-UHFFFAOYSA-N
XLogP3.08
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitropyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19555438
3-(benzimidazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 25390413
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19221513
2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 19475273
N-(4-ethoxyphenyl)-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552009
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19568038
1-ethyl-4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-5-carboxamide
CID 19476326
4-bromo-1-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-5-carboxamide
CID 19474994
2-(3,4-dimethylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 8961470
3-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 84569514
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 19551980) is 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is Cc1c(I)cnn1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is IQWXLFZQKZEULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O3S2/c1-11-14(17)10-19-22(11)8-6-15(23)20-12-2-4-13(5-3-12)27(24,25)21-16-18-7-9-26-16/h2-5,7,9-10H,6,8H2,1H3,(H,18,21)(H,20,23).
What are the key properties of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 517.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 19551980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).