2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid

C24H21F3N4O4S2 — CID 87230513

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C24H21F3N4O4S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(37-23)36-18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35)
InChIKeyVRDPUFNHDNBVTN-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.35
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230513) has the molecular formula C24H21F3N4O4S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87230513
Molecular FormulaC24H21F3N4O4S2
Molecular Weight550.58 g/mol
Exact Mass550.10
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C24H21F3N4O4S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(37-23)36-18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35)
InChIKeyVRDPUFNHDNBVTN-UHFFFAOYSA-N
XLogP6.35
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87230513) is 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VRDPUFNHDNBVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(37-23)36-18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 550.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).