N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C14H17N3O2S2 — CID 4881390

IUPACN-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1
InChIInChI=1S/C14H17N3O2S2/c1-18-11-6-4-10(5-7-11)15-13-16-17-14(21-13)20-9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyZMCQAFTVQZUFGZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.56
Rot. Bonds6

About N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 4881390) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID4881390
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC NameN-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1
InChIInChI=1S/C14H17N3O2S2/c1-18-11-6-4-10(5-7-11)15-13-16-17-14(21-13)20-9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyZMCQAFTVQZUFGZ-UHFFFAOYSA-N
XLogP3.56
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-5-(2-oxanylmethylthio)-1,3,4-thiadiazol-2-amine
CID 16196311
N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4812120
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(4-methoxyphenyl)urea
CID 3238317
1-(4-Methoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 4622855
N-(4-methoxyphenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 4622858
1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
Mls000758482
CID 331795
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 698766
1-(4-Ethoxyphenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 881180
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
3-[[5-(Prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4876409

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 4881390) is N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZMCQAFTVQZUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-18-11-6-4-10(5-7-11)15-13-16-17-14(21-13)20-9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 323.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4881390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).