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

C24H25N3O3S2 — CID 46851792

IUPAC2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C24H25N3O3S2/c28-21(29)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)22(30)25-23-26-27-24(32-23)31-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,28,29)(H,25,26,30)
InChIKeyBNZJEARTEGTNRV-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.83
Rot. Bonds8

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

2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46851792) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46851792
Molecular FormulaC24H25N3O3S2
Molecular Weight467.62 g/mol
Exact Mass467.13
IUPAC Name2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C24H25N3O3S2/c28-21(29)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)22(30)25-23-26-27-24(32-23)31-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,28,29)(H,25,26,30)
InChIKeyBNZJEARTEGTNRV-UHFFFAOYSA-N
XLogP5.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46851792) is 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is BNZJEARTEGTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c28-21(29)14-16-6-8-18(9-7-16)19-10-12-20(13-11-19)22(30)25-23-26-27-24(32-23)31-15-17-4-2-1-3-5-17/h1-5,10-13,16,18H,6-9,14-15H2,(H,28,29)(H,25,26,30).
What are the key properties of 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 467.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46851792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).