1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

C21H28N4OS — CID 58430428

IUPAC1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nnc(N3CCC(C)(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C21H28N4OS/c1-16(26)17-7-6-8-18(15-17)19-22-23-20(27-19)24-13-9-21(2,10-14-24)25-11-4-3-5-12-25/h6-8,15H,3-5,9-14H2,1-2H3
InChIKeyUXIAEZZBMGYVJA-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.25
Rot. Bonds4

About 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (PubChem CID 58430428) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
PubChem CID58430428
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nnc(N3CCC(C)(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C21H28N4OS/c1-16(26)17-7-6-8-18(15-17)19-22-23-20(27-19)24-13-9-21(2,10-14-24)25-11-4-3-5-12-25/h6-8,15H,3-5,9-14H2,1-2H3
InChIKeyUXIAEZZBMGYVJA-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone 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 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (CID 58430428) is 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nnc(N3CCC(C)(N4CCCCC4)CC3)s2)c1.
What is the InChIKey of 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The InChIKey is UXIAEZZBMGYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16(26)17-7-6-8-18(15-17)19-22-23-20(27-19)24-13-9-21(2,10-14-24)25-11-4-3-5-12-25/h6-8,15H,3-5,9-14H2,1-2H3.
What are the key properties of 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone has a molecular weight of 384.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 58430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).