5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C18H16ClN5OS2 — CID 16605735

IUPAC5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(NCc2ccco2)s1
InChIInChI=1S/C18H16ClN5OS2/c1-12-15(16(19)24(23-12)13-6-3-2-4-7-13)11-26-18-22-21-17(27-18)20-10-14-8-5-9-25-14/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyULIAAISRNBLTSB-UHFFFAOYSA-N
MW417.95 g/mol
LogP5.18
Rot. Bonds7

About 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16605735) has the molecular formula C18H16ClN5OS2 and a molecular weight of 417.95 g/mol. Its IUPAC name is 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID16605735
Molecular FormulaC18H16ClN5OS2
Molecular Weight417.95 g/mol
Exact Mass417.05
IUPAC Name5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(NCc2ccco2)s1
InChIInChI=1S/C18H16ClN5OS2/c1-12-15(16(19)24(23-12)13-6-3-2-4-7-13)11-26-18-22-21-17(27-18)20-10-14-8-5-9-25-14/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyULIAAISRNBLTSB-UHFFFAOYSA-N
XLogP5.18
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 16605735) is 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(NCc2ccco2)s1.
What is the InChIKey of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ULIAAISRNBLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS2/c1-12-15(16(19)24(23-12)13-6-3-2-4-7-13)11-26-18-22-21-17(27-18)20-10-14-8-5-9-25-14/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 417.95 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16605735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).