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

C25H27N3O3S — CID 46843841

IUPAC2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(CCc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C25H27N3O3S/c29-23(30)16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)15-8-17-4-2-1-3-5-17/h1-5,11-14,18-19H,6-10,15-16H2,(H,29,30)(H,26,28,31)
InChIKeyPHAMXVFJWGFKSJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.32
Rot. Bonds8

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

2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46843841) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46843841
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(CCc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C25H27N3O3S/c29-23(30)16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)15-8-17-4-2-1-3-5-17/h1-5,11-14,18-19H,6-10,15-16H2,(H,29,30)(H,26,28,31)
InChIKeyPHAMXVFJWGFKSJ-UHFFFAOYSA-N
XLogP5.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46843841) is 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(CCc4ccccc4)s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is PHAMXVFJWGFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-23(30)16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)15-8-17-4-2-1-3-5-17/h1-5,11-14,18-19H,6-10,15-16H2,(H,29,30)(H,26,28,31).
What are the key properties of 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 449.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46843841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).