1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid

C23H24N4O7S2 — CID 88861643

IUPAC1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C23H24N4O7S2/c28-21(26-23-24-12-19(35-23)27-13-15(11-25-27)22(29)30)20(34-16-7-9-33-10-8-16)14-1-3-17(4-2-14)36(31,32)18-5-6-18/h1-4,11-13,16,18,20H,5-10H2,(H,29,30)(H,24,26,28)
InChIKeyKSJFKHLJXJYXBO-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.84
Rot. Bonds9

About 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid

1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 88861643) has the molecular formula C23H24N4O7S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
PubChem CID88861643
Molecular FormulaC23H24N4O7S2
Molecular Weight532.60 g/mol
Exact Mass532.11
IUPAC Name1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C23H24N4O7S2/c28-21(26-23-24-12-19(35-23)27-13-15(11-25-27)22(29)30)20(34-16-7-9-33-10-8-16)14-1-3-17(4-2-14)36(31,32)18-5-6-18/h1-4,11-13,16,18,20H,5-10H2,(H,29,30)(H,24,26,28)
InChIKeyKSJFKHLJXJYXBO-UHFFFAOYSA-N
XLogP2.84
TPSA149.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

2-cyclopentyloxy-2-(4-cyclopropylsulfonylphenyl)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)acetamide
CID 56847533
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
CID 88861778
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid (CID 88861643) is 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is KSJFKHLJXJYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S2/c28-21(26-23-24-12-19(35-23)27-13-15(11-25-27)22(29)30)20(34-16-7-9-33-10-8-16)14-1-3-17(4-2-14)36(31,32)18-5-6-18/h1-4,11-13,16,18,20H,5-10H2,(H,29,30)(H,24,26,28).
What are the key properties of 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid?
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 88861643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).