1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C13H14BrN3O2S3 — CID 55753317

IUPAC1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCC2CCCO2)s1)c1sccc1Br
InChIInChI=1S/C13H14BrN3O2S3/c14-9-3-5-20-11(9)10(18)7-21-13-17-16-12(22-13)15-6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,15,16)
InChIKeyDTBRXTJCQKYPPO-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.93
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 55753317) has the molecular formula C13H14BrN3O2S3 and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID55753317
Molecular FormulaC13H14BrN3O2S3
Molecular Weight420.38 g/mol
Exact Mass418.94
IUPAC Name1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCC2CCCO2)s1)c1sccc1Br
InChIInChI=1S/C13H14BrN3O2S3/c14-9-3-5-20-11(9)10(18)7-21-13-17-16-12(22-13)15-6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,15,16)
InChIKeyDTBRXTJCQKYPPO-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27065329
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
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
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
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
N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242787
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55443170
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
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46692147

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 55753317) is 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(NCC2CCCO2)s1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DTBRXTJCQKYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S3/c14-9-3-5-20-11(9)10(18)7-21-13-17-16-12(22-13)15-6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,15,16).
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 420.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 55753317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).