2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C17H22N4OS2 — CID 3643433

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C17H22N4OS2/c1-13-7-5-6-10-21(13)15(22)12-23-17-20-19-16(24-17)18-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,19)
InChIKeyKOCPKUBTCFCWFA-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.64
Rot. Bonds6

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3643433) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3643433
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C17H22N4OS2/c1-13-7-5-6-10-21(13)15(22)12-23-17-20-19-16(24-17)18-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,19)
InChIKeyKOCPKUBTCFCWFA-UHFFFAOYSA-N
XLogP3.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)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 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 3643433) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSc1nnc(NCc2ccccc2)s1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is KOCPKUBTCFCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-13-7-5-6-10-21(13)15(22)12-23-17-20-19-16(24-17)18-11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 362.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).