N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H21N3O2S2 — CID 2589170

IUPACN-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccccc1Nc1nnc(SC[C@@H]2CCCCO2)s1
InChIInChI=1S/C16H21N3O2S2/c1-2-20-14-9-4-3-8-13(14)17-15-18-19-16(23-15)22-11-12-7-5-6-10-21-12/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJOIHAYTWJMUYEH-LBPRGKRZSA-N
MW351.50 g/mol
LogP4.34
Rot. Bonds7

About N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2589170) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2589170
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccccc1Nc1nnc(SC[C@@H]2CCCCO2)s1
InChIInChI=1S/C16H21N3O2S2/c1-2-20-14-9-4-3-8-13(14)17-15-18-19-16(23-15)22-11-12-7-5-6-10-21-12/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJOIHAYTWJMUYEH-LBPRGKRZSA-N
XLogP4.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
N-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2617331
N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 15945209
N-(3-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674210
N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 78609816
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
N-cyclohexyl-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40626052
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678672
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 34398960
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2589170) is N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCOc1ccccc1Nc1nnc(SC[C@@H]2CCCCO2)s1.
What is the InChIKey of N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JOIHAYTWJMUYEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-2-20-14-9-4-3-8-13(14)17-15-18-19-16(23-15)22-11-12-7-5-6-10-21-12/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 351.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2589170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).