N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide

C13H16N4O2S — CID 82176492

IUPACN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(CCN)s2)c1
InChIInChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)19-8-11(18)15-13-17-16-12(20-13)5-6-14/h2-4,7H,5-6,8,14H2,1H3,(H,15,17,18)
InChIKeyOEUKRBFFQNOLKR-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.37
Rot. Bonds6

About N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide

N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 82176492) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
PubChem CID82176492
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2nnc(CCN)s2)c1
InChIInChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)19-8-11(18)15-13-17-16-12(20-13)5-6-14/h2-4,7H,5-6,8,14H2,1H3,(H,15,17,18)
InChIKeyOEUKRBFFQNOLKR-UHFFFAOYSA-N
XLogP1.37
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenoxy)-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1440651
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
2,2-dimethyl-N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 71946193
3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3152064
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
2-(3-bromophenoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7924008
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide (CID 82176492) is N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2nnc(CCN)s2)c1.
What is the InChIKey of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide?
The InChIKey is OEUKRBFFQNOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-3-2-4-10(7-9)19-8-11(18)15-13-17-16-12(20-13)5-6-14/h2-4,7H,5-6,8,14H2,1H3,(H,15,17,18).
What are the key properties of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide?
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 292.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 82176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).