3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C34H34N6O8S2 — CID 159983011

IUPAC3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cocc1-c1nc(NC(=O)C2CCC(C(=O)O)CC2)sc1C#N.Cc1cocc1-c1nc(NC(=O)C2CCCC(C(=O)O)C2)sc1C#N
InChIInChI=1S/2C17H17N3O4S/c1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-2-4-11(5-3-10)16(22)23;1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-3-2-4-11(5-10)16(22)23/h2*7-8,10-11H,2-5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOFZXWGHTUKMZAR-UHFFFAOYSA-N
MW718.81 g/mol
LogP6.83
Rot. Bonds8

About 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 159983011) has the molecular formula C34H34N6O8S2 and a molecular weight of 718.81 g/mol. Its IUPAC name is 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID159983011
Molecular FormulaC34H34N6O8S2
Molecular Weight718.81 g/mol
Exact Mass718.19
IUPAC Name3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cocc1-c1nc(NC(=O)C2CCC(C(=O)O)CC2)sc1C#N.Cc1cocc1-c1nc(NC(=O)C2CCCC(C(=O)O)C2)sc1C#N
InChIInChI=1S/2C17H17N3O4S/c1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-2-4-11(5-3-10)16(22)23;1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-3-2-4-11(5-10)16(22)23/h2*7-8,10-11H,2-5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOFZXWGHTUKMZAR-UHFFFAOYSA-N
XLogP6.83
TPSA232.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 159983011) is 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cocc1-c1nc(NC(=O)C2CCC(C(=O)O)CC2)sc1C#N.Cc1cocc1-c1nc(NC(=O)C2CCCC(C(=O)O)C2)sc1C#N.
What is the InChIKey of 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OFZXWGHTUKMZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17N3O4S/c1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-2-4-11(5-3-10)16(22)23;1-9-7-24-8-12(9)14-13(6-18)25-17(19-14)20-15(21)10-3-2-4-11(5-10)16(22)23/h2*7-8,10-11H,2-5H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 718.81 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid;4-[[5-cyano-4-(4-methylfuran-3-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159983011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).