1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H21N3O2S2 — CID 9478196

IUPAC1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)cc1C
InChIInChI=1S/C17H21N3O2S2/c1-11-5-6-13(8-12(11)2)15(21)10-23-17-20-19-16(24-17)18-9-14-4-3-7-22-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyFOHRKPVAPPNJOR-AWEZNQCLSA-N
MW363.51 g/mol
LogP3.72
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 9478196) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID9478196
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)cc1C
InChIInChI=1S/C17H21N3O2S2/c1-11-5-6-13(8-12(11)2)15(21)10-23-17-20-19-16(24-17)18-9-14-4-3-7-22-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyFOHRKPVAPPNJOR-AWEZNQCLSA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27065329
6-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9292462
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55753317
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 75863064
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 41147502
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27064646
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 25362659

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 9478196) is 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is FOHRKPVAPPNJOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-11-5-6-13(8-12(11)2)15(21)10-23-17-20-19-16(24-17)18-9-14-4-3-7-22-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 363.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 9478196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).