2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

C16H20N4OS2 — CID 2588039

IUPAC2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C16H20N4OS2/c1-12-5-7-13(8-6-12)17-15-18-19-16(23-15)22-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyBROIMULCEPAGAG-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.69
Rot. Bonds5

About 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2588039) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2588039
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1
InChIInChI=1S/C16H20N4OS2/c1-12-5-7-13(8-6-12)17-15-18-19-16(23-15)22-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyBROIMULCEPAGAG-UHFFFAOYSA-N
XLogP3.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 171989597
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620
1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674048
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483709
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 2588039) is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is Cc1ccc(Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is BROIMULCEPAGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-12-5-7-13(8-6-12)17-15-18-19-16(23-15)22-11-14(21)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 348.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2588039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).