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

C23H21FN4O4S2 — CID 87231179

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C23H21FN4O4S2/c24-14-8-9-16(15(11-14)20(31)13-5-1-2-6-13)26-22(32)28-23-27-17(12-19(29)30)21(34-23)33-18-7-3-4-10-25-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,29,30)(H2,26,27,28,32)
InChIKeyLDWONNRIRMNCQM-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.47
Rot. Bonds8

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

2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231179) has the molecular formula C23H21FN4O4S2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87231179
Molecular FormulaC23H21FN4O4S2
Molecular Weight500.58 g/mol
Exact Mass500.10
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C23H21FN4O4S2/c24-14-8-9-16(15(11-14)20(31)13-5-1-2-6-13)26-22(32)28-23-27-17(12-19(29)30)21(34-23)33-18-7-3-4-10-25-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,29,30)(H2,26,27,28,32)
InChIKeyLDWONNRIRMNCQM-UHFFFAOYSA-N
XLogP5.47
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.47
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-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87231179) is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LDWONNRIRMNCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S2/c24-14-8-9-16(15(11-14)20(31)13-5-1-2-6-13)26-22(32)28-23-27-17(12-19(29)30)21(34-23)33-18-7-3-4-10-25-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,29,30)(H2,26,27,28,32).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 500.58 g/mol, XLogP of 5.47, 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-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).