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

C20H27N3OS3 — CID 52889510

IUPAC1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(SCc3ccc(C(C)C)cc3)s2)CC1
InChIInChI=1S/C20H27N3OS3/c1-14(2)17-6-4-16(5-7-17)12-25-19-21-22-20(27-19)26-13-18(24)23-10-8-15(3)9-11-23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyNCWXBUXDGSYUMP-UHFFFAOYSA-N
MW421.66 g/mol
LogP5.30
Rot. Bonds7

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

1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 52889510) has the molecular formula C20H27N3OS3 and a molecular weight of 421.66 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID52889510
Molecular FormulaC20H27N3OS3
Molecular Weight421.66 g/mol
Exact Mass421.13
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(SCc3ccc(C(C)C)cc3)s2)CC1
InChIInChI=1S/C20H27N3OS3/c1-14(2)17-6-4-16(5-7-17)12-25-19-21-22-20(27-19)26-13-18(24)23-10-8-15(3)9-11-23/h4-7,14-15H,8-13H2,1-3H3
InChIKeyNCWXBUXDGSYUMP-UHFFFAOYSA-N
XLogP5.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55843768
N-cyclohexyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7847713
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
N-cyclohexyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46683382
2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 27268089
1-(4-methylpiperidin-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 32614506
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 11922985
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6864919
N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 16542559
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 52889510) is 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc(SCc3ccc(C(C)C)cc3)s2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NCWXBUXDGSYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS3/c1-14(2)17-6-4-16(5-7-17)12-25-19-21-22-20(27-19)26-13-18(24)23-10-8-15(3)9-11-23/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 421.66 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 52889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).