1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

C19H25N3O2S2 — CID 51258855

IUPAC1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(NCC3CCCO3)s2)c1C
InChIInChI=1S/C19H25N3O2S2/c1-11-8-12(2)17(14(4)23)13(3)16(11)10-25-19-22-21-18(26-19)20-9-15-6-5-7-24-15/h8,15H,5-7,9-10H2,1-4H3,(H,20,21)
InChIKeyYFZLYJOZPCOFOV-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.55
Rot. Bonds7

About 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 51258855) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID51258855
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(NCC3CCCO3)s2)c1C
InChIInChI=1S/C19H25N3O2S2/c1-11-8-12(2)17(14(4)23)13(3)16(11)10-25-19-22-21-18(26-19)20-9-15-6-5-7-24-15/h8,15H,5-7,9-10H2,1-4H3,(H,20,21)
InChIKeyYFZLYJOZPCOFOV-UHFFFAOYSA-N
XLogP4.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 75863064
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9451520
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55862422
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9292618
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 51258855) is 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is CC(=O)c1c(C)cc(C)c(CSc2nnc(NCC3CCCO3)s2)c1C.
What is the InChIKey of 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is YFZLYJOZPCOFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-11-8-12(2)17(14(4)23)13(3)16(11)10-25-19-22-21-18(26-19)20-9-15-6-5-7-24-15/h8,15H,5-7,9-10H2,1-4H3,(H,20,21).
What are the key properties of 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 51258855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).