(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C18H21F3N4OS2 — CID 143257711

IUPAC(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMMZULURXERBBTB-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.33
Rot. Bonds4

About (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 143257711) has the molecular formula C18H21F3N4OS2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID143257711
Molecular FormulaC18H21F3N4OS2
Molecular Weight430.52 g/mol
Exact Mass430.11
IUPAC Name(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMMZULURXERBBTB-UHFFFAOYSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone 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-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 143257711) is (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is Cc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is MMZULURXERBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 430.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143257711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).