2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

C24H25N3O4S — CID 46843911

IUPAC2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C4CCC(CC(=O)O)CC4)cc3)s2)cc1
InChIInChI=1S/C24H25N3O4S/c1-31-20-12-10-19(11-13-20)23-26-27-24(32-23)25-22(30)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(28)29/h6-13,15-16H,2-5,14H2,1H3,(H,28,29)(H,25,27,30)
InChIKeyRFJNUIUZNLCBHJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.21
Rot. Bonds7

About 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46843911) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46843911
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(C4CCC(CC(=O)O)CC4)cc3)s2)cc1
InChIInChI=1S/C24H25N3O4S/c1-31-20-12-10-19(11-13-20)23-26-27-24(32-23)25-22(30)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(28)29/h6-13,15-16H,2-5,14H2,1H3,(H,28,29)(H,25,27,30)
InChIKeyRFJNUIUZNLCBHJ-UHFFFAOYSA-N
XLogP5.21
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46843911) is 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is COc1ccc(-c2nnc(NC(=O)c3ccc(C4CCC(CC(=O)O)CC4)cc3)s2)cc1.
What is the InChIKey of 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RFJNUIUZNLCBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-31-20-12-10-19(11-13-20)23-26-27-24(32-23)25-22(30)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(28)29/h6-13,15-16H,2-5,14H2,1H3,(H,28,29)(H,25,27,30).
What are the key properties of 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 451.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46843911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).