5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid

C22H27N3O5S — CID 66740025

IUPAC5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(C(=O)O)s3)cc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-17(26)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(27)23-21-25-24-19(31-21)20(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,28,29)(H,23,25,27)
InChIKeyUGDDODYBUWOMSM-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.49
Rot. Bonds6

About 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid

5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 66740025) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID66740025
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(C(=O)O)s3)cc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-17(26)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(27)23-21-25-24-19(31-21)20(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,28,29)(H,23,25,27)
InChIKeyUGDDODYBUWOMSM-UHFFFAOYSA-N
XLogP4.49
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid (CID 66740025) is 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid is CC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(C(=O)O)s3)cc2)CC1.
What is the InChIKey of 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is UGDDODYBUWOMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-22(2,3)30-17(26)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(27)23-21-25-24-19(31-21)20(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,28,29)(H,23,25,27).
What are the key properties of 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 66740025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).