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

C25H27N3O3S — CID 46851954

IUPAC3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C25H27N3O3S/c29-23(30)15-8-17-6-9-19(10-7-17)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)16-18-4-2-1-3-5-18/h1-5,11-14,17,19H,6-10,15-16H2,(H,29,30)(H,26,28,31)
InChIKeyRNYGFEGZBADINC-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.52
Rot. Bonds8

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

3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid (PubChem CID 46851954) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid
PubChem CID46851954
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C25H27N3O3S/c29-23(30)15-8-17-6-9-19(10-7-17)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)16-18-4-2-1-3-5-18/h1-5,11-14,17,19H,6-10,15-16H2,(H,29,30)(H,26,28,31)
InChIKeyRNYGFEGZBADINC-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid (CID 46851954) is 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid?
The InChIKey is RNYGFEGZBADINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-23(30)15-8-17-6-9-19(10-7-17)20-11-13-21(14-12-20)24(31)26-25-28-27-22(32-25)16-18-4-2-1-3-5-18/h1-5,11-14,17,19H,6-10,15-16H2,(H,29,30)(H,26,28,31).
What are the key properties of 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid?
3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid has a molecular weight of 449.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 46851954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).