2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid

C21H20FN5O4S2 — CID 87230332

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1
InChIInChI=1S/C21H20FN5O4S2/c22-12-5-6-14(13(9-12)17(30)11-3-1-2-4-11)25-19(31)27-21-26-15(10-16(28)29)18(33-21)32-20-23-7-8-24-20/h5-9,11H,1-4,10H2,(H,23,24)(H,28,29)(H2,25,26,27,31)
InChIKeyDFBUIUNNECBGFX-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.80
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230332) has the molecular formula C21H20FN5O4S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID87230332
Molecular FormulaC21H20FN5O4S2
Molecular Weight489.55 g/mol
Exact Mass489.09
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1
InChIInChI=1S/C21H20FN5O4S2/c22-12-5-6-14(13(9-12)17(30)11-3-1-2-4-11)25-19(31)27-21-26-15(10-16(28)29)18(33-21)32-20-23-7-8-24-20/h5-9,11H,1-4,10H2,(H,23,24)(H,28,29)(H2,25,26,27,31)
InChIKeyDFBUIUNNECBGFX-UHFFFAOYSA-N
XLogP4.80
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid (CID 87230332) is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DFBUIUNNECBGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S2/c22-12-5-6-14(13(9-12)17(30)11-3-1-2-4-11)25-19(31)27-21-26-15(10-16(28)29)18(33-21)32-20-23-7-8-24-20/h5-9,11H,1-4,10H2,(H,23,24)(H,28,29)(H2,25,26,27,31).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 489.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).