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

C23H21FN4O6S2 — CID 87229829

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C23H21FN4O6S2/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(35-23)36(33,34)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)
InChIKeyDSZHDTQRGDSORK-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.15
Rot. Bonds8

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

2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229829) has the molecular formula C23H21FN4O6S2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229829
Molecular FormulaC23H21FN4O6S2
Molecular Weight532.58 g/mol
Exact Mass532.09
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C23H21FN4O6S2/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(35-23)36(33,34)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)
InChIKeyDSZHDTQRGDSORK-UHFFFAOYSA-N
XLogP4.15
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87229829) is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DSZHDTQRGDSORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O6S2/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(35-23)36(33,34)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-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 532.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).