5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C16H21N3O2S2 — CID 46639720

IUPAC5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCSc2nnc(NCC3CCCO3)s2)c1
InChIInChI=1S/C16H21N3O2S2/c1-12-4-2-5-13(10-12)21-8-9-22-16-19-18-15(23-16)17-11-14-6-3-7-20-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUFYMLZMLENMVSZ-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.61
Rot. Bonds8

About 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 46639720) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID46639720
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCSc2nnc(NCC3CCCO3)s2)c1
InChIInChI=1S/C16H21N3O2S2/c1-12-4-2-5-13(10-12)21-8-9-22-16-19-18-15(23-16)17-11-14-6-3-7-20-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUFYMLZMLENMVSZ-UHFFFAOYSA-N
XLogP3.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 15945209
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41111447
5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 47059796
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 46639720) is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(OCCSc2nnc(NCC3CCCO3)s2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is UFYMLZMLENMVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-12-4-2-5-13(10-12)21-8-9-22-16-19-18-15(23-16)17-11-14-6-3-7-20-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,17,18).
What are the key properties of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 351.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46639720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).