4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid

C30H37FN4O4S — CID 67051910

IUPAC4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNC3CCC(C(=O)O)CC3)c(C)c2)s1
InChIInChI=1S/C30H37FN4O4S/c1-4-5-15-35(28(36)24-8-6-7-9-25(24)31)30-34-33-27(40-30)22-17-19(2)26(20(3)18-22)39-16-14-32-23-12-10-21(11-13-23)29(37)38/h6-9,17-18,21,23,32H,4-5,10-16H2,1-3H3,(H,37,38)
InChIKeyBJNZDYBUZDFXSV-UHFFFAOYSA-N
MW568.72 g/mol
LogP6.02
Rot. Bonds12

About 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid

4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 67051910) has the molecular formula C30H37FN4O4S and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
PubChem CID67051910
Molecular FormulaC30H37FN4O4S
Molecular Weight568.72 g/mol
Exact Mass568.25
IUPAC Name4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNC3CCC(C(=O)O)CC3)c(C)c2)s1
InChIInChI=1S/C30H37FN4O4S/c1-4-5-15-35(28(36)24-8-6-7-9-25(24)31)30-34-33-27(40-30)22-17-19(2)26(20(3)18-22)39-16-14-32-23-12-10-21(11-13-23)29(37)38/h6-9,17-18,21,23,32H,4-5,10-16H2,1-3H3,(H,37,38)
InChIKeyBJNZDYBUZDFXSV-UHFFFAOYSA-N
XLogP6.02
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid (CID 67051910) is 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNC3CCC(C(=O)O)CC3)c(C)c2)s1.
What is the InChIKey of 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BJNZDYBUZDFXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4S/c1-4-5-15-35(28(36)24-8-6-7-9-25(24)31)30-34-33-27(40-30)22-17-19(2)26(20(3)18-22)39-16-14-32-23-12-10-21(11-13-23)29(37)38/h6-9,17-18,21,23,32H,4-5,10-16H2,1-3H3,(H,37,38).
What are the key properties of 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid?
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67051910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).