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

C24H25N3O3S — CID 46843774

IUPAC2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c28-22(29)15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(30)25-24-27-26-21(31-24)14-16-4-2-1-3-5-16/h1-5,10-13,17-18H,6-9,14-15H2,(H,28,29)(H,25,27,30)
InChIKeyFFAGIZKANBRXFO-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.13
Rot. Bonds7

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

2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46843774) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46843774
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C24H25N3O3S/c28-22(29)15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(30)25-24-27-26-21(31-24)14-16-4-2-1-3-5-16/h1-5,10-13,17-18H,6-9,14-15H2,(H,28,29)(H,25,27,30)
InChIKeyFFAGIZKANBRXFO-UHFFFAOYSA-N
XLogP5.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.13
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-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46843774) is 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is FFAGIZKANBRXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-22(29)15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(30)25-24-27-26-21(31-24)14-16-4-2-1-3-5-16/h1-5,10-13,17-18H,6-9,14-15H2,(H,28,29)(H,25,27,30).
What are the key properties of 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 435.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46843774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).