2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone

C20H31N7OS2 — CID 92581584

IUPAC2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCN(CC(=O)N3CCC[C@H](c4csnn4)C3)CC2)n1C(C)C
InChIInChI=1S/C20H31N7OS2/c1-14(2)27-19(22-23-20(27)29-3)15-6-9-25(10-7-15)12-18(28)26-8-4-5-16(11-26)17-13-30-24-21-17/h13-16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyJAFHQJBXFUYDKJ-INIZCTEOSA-N
MW449.65 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone

2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 92581584) has the molecular formula C20H31N7OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
PubChem CID92581584
Molecular FormulaC20H31N7OS2
Molecular Weight449.65 g/mol
Exact Mass449.20
IUPAC Name2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCN(CC(=O)N3CCC[C@H](c4csnn4)C3)CC2)n1C(C)C
InChIInChI=1S/C20H31N7OS2/c1-14(2)27-19(22-23-20(27)29-3)15-6-9-25(10-7-15)12-18(28)26-8-4-5-16(11-26)17-13-30-24-21-17/h13-16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyJAFHQJBXFUYDKJ-INIZCTEOSA-N
XLogP3.02
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489427
1-cyclohexyl-3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 6489338
1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
CID 92573883
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 110217331
5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 91920112
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 75463672
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
2-[3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6489388
1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 46956549
[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 7451287
2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 124976796

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone (CID 92581584) is 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone is CSc1nnc(C2CCN(CC(=O)N3CCC[C@H](c4csnn4)C3)CC2)n1C(C)C.
What is the InChIKey of 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is JAFHQJBXFUYDKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N7OS2/c1-14(2)27-19(22-23-20(27)29-3)15-6-9-25(10-7-15)12-18(28)26-8-4-5-16(11-26)17-13-30-24-21-17/h13-16H,4-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone?
2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 449.65 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92581584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).