2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid

C23H19F3N4O6S2 — CID 87230400

IUPAC2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C23H19F3N4O6S2/c24-23(25,26)13-8-9-15(14(11-13)18(31)12-5-1-2-6-12)28-21(34)30-22-29-17(19(32)33)20(37-22)38(35,36)16-7-3-4-10-27-16/h3-4,7-12H,1-2,5-6H2,(H,32,33)(H2,28,29,30,34)
InChIKeyKTWFZJXBOQZDHR-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.10
Rot. Bonds7

About 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87230400) has the molecular formula C23H19F3N4O6S2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID87230400
Molecular FormulaC23H19F3N4O6S2
Molecular Weight568.56 g/mol
Exact Mass568.07
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C23H19F3N4O6S2/c24-23(25,26)13-8-9-15(14(11-13)18(31)12-5-1-2-6-12)28-21(34)30-22-29-17(19(32)33)20(37-22)38(35,36)16-7-3-4-10-27-16/h3-4,7-12H,1-2,5-6H2,(H,32,33)(H2,28,29,30,34)
InChIKeyKTWFZJXBOQZDHR-UHFFFAOYSA-N
XLogP5.10
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid (CID 87230400) is 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTWFZJXBOQZDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O6S2/c24-23(25,26)13-8-9-15(14(11-13)18(31)12-5-1-2-6-12)28-21(34)30-22-29-17(19(32)33)20(37-22)38(35,36)16-7-3-4-10-27-16/h3-4,7-12H,1-2,5-6H2,(H,32,33)(H2,28,29,30,34).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 568.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).