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

C17H18BrN3O3S — CID 123519025

IUPAC2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)N(Br)c3nncs3)cc2)CC1
InChIInChI=1S/C17H18BrN3O3S/c18-21(17-20-19-10-25-17)16(24)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-15(22)23/h5-8,10-12H,1-4,9H2,(H,22,23)
InChIKeyVBAOXDWCJWAVFY-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.24
Rot. Bonds5

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

2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 123519025) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID123519025
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)N(Br)c3nncs3)cc2)CC1
InChIInChI=1S/C17H18BrN3O3S/c18-21(17-20-19-10-25-17)16(24)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-15(22)23/h5-8,10-12H,1-4,9H2,(H,22,23)
InChIKeyVBAOXDWCJWAVFY-UHFFFAOYSA-N
XLogP4.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (CID 123519025) is 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)N(Br)c3nncs3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VBAOXDWCJWAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c18-21(17-20-19-10-25-17)16(24)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-15(22)23/h5-8,10-12H,1-4,9H2,(H,22,23).
What are the key properties of 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 424.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123519025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).