4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H22N4O4S — CID 46851466

IUPAC4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H22N4O4S/c27-20(24-22-26-25-19(31-22)12-14-4-2-1-3-5-14)16-8-11-18(23-13-16)30-17-9-6-15(7-10-17)21(28)29/h1-5,8,11,13,15,17H,6-7,9-10,12H2,(H,28,29)(H,24,26,27)
InChIKeyPBZRMGPGGMJHMI-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.80
Rot. Bonds7

About 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46851466) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46851466
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H22N4O4S/c27-20(24-22-26-25-19(31-22)12-14-4-2-1-3-5-14)16-8-11-18(23-13-16)30-17-9-6-15(7-10-17)21(28)29/h1-5,8,11,13,15,17H,6-7,9-10,12H2,(H,28,29)(H,24,26,27)
InChIKeyPBZRMGPGGMJHMI-UHFFFAOYSA-N
XLogP3.80
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46851466) is 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCC(C(=O)O)CC2)nc1.
What is the InChIKey of 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PBZRMGPGGMJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20(24-22-26-25-19(31-22)12-14-4-2-1-3-5-14)16-8-11-18(23-13-16)30-17-9-6-15(7-10-17)21(28)29/h1-5,8,11,13,15,17H,6-7,9-10,12H2,(H,28,29)(H,24,26,27).
What are the key properties of 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46851466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).