trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile

C15H16N4OS2 — CID 124887292

IUPACtrans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
SMILESCOc1cccc(Nc2nnc(S[C@H]3CC[C@H](C#N)C3)s2)c1
InChIInChI=1S/C15H16N4OS2/c1-20-12-4-2-3-11(8-12)17-14-18-19-15(22-14)21-13-6-5-10(7-13)9-16/h2-4,8,10,13H,5-7H2,1H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyLOUGKXLLRDJHMP-GWCFXTLKSA-N
MW332.45 g/mol
LogP4.07
Rot. Bonds5

About trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile

trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 124887292) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
PubChem CID124887292
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Nametrans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
SMILESCOc1cccc(Nc2nnc(S[C@H]3CC[C@H](C#N)C3)s2)c1
InChIInChI=1S/C15H16N4OS2/c1-20-12-4-2-3-11(8-12)17-14-18-19-15(22-14)21-13-6-5-10(7-13)9-16/h2-4,8,10,13H,5-7H2,1H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyLOUGKXLLRDJHMP-GWCFXTLKSA-N
XLogP4.07
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,3-dihydro-1H-inden-1-ol
CID 25362098
3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133425500
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4823471
5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60513606
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98283730
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 39815270

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile (CID 124887292) is trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile is COc1cccc(Nc2nnc(S[C@H]3CC[C@H](C#N)C3)s2)c1.
What is the InChIKey of trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is LOUGKXLLRDJHMP-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-20-12-4-2-3-11(8-12)17-14-18-19-15(22-14)21-13-6-5-10(7-13)9-16/h2-4,8,10,13H,5-7H2,1H3,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile?
trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 124887292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).