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

C19H18FN7O6S2 — CID 87231297

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C19H18FN7O6S2/c20-10-5-6-12(11(7-10)15(30)9-3-1-2-4-9)21-17(31)23-18-22-13(8-14(28)29)16(34-18)35(32,33)19-24-26-27-25-19/h5-7,9H,1-4,8H2,(H,28,29)(H2,21,22,23,31)(H,24,25,26,27)
InChIKeyOJRKYWXVLDKJDM-UHFFFAOYSA-N
MW523.53 g/mol
LogP2.27
Rot. Bonds8

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

2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231297) has the molecular formula C19H18FN7O6S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID87231297
Molecular FormulaC19H18FN7O6S2
Molecular Weight523.53 g/mol
Exact Mass523.07
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C19H18FN7O6S2/c20-10-5-6-12(11(7-10)15(30)9-3-1-2-4-9)21-17(31)23-18-22-13(8-14(28)29)16(34-18)35(32,33)19-24-26-27-25-19/h5-7,9H,1-4,8H2,(H,28,29)(H2,21,22,23,31)(H,24,25,26,27)
InChIKeyOJRKYWXVLDKJDM-UHFFFAOYSA-N
XLogP2.27
TPSA196.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (CID 87231297) is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OJRKYWXVLDKJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O6S2/c20-10-5-6-12(11(7-10)15(30)9-3-1-2-4-9)21-17(31)23-18-22-13(8-14(28)29)16(34-18)35(32,33)19-24-26-27-25-19/h5-7,9H,1-4,8H2,(H,28,29)(H2,21,22,23,31)(H,24,25,26,27).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 523.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).