2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C9H14N4O3S2 — CID 106097451

IUPAC2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(CC(N)=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H14N4O3S2/c1-9(2,3-5(10)14)11-7-12-13-8(18-7)17-4-6(15)16/h3-4H2,1-2H3,(H2,10,14)(H,11,12)(H,15,16)
InChIKeyAXWOOUINNBVIPN-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.78
Rot. Bonds7

About 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 106097451) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID106097451
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Name2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(CC(N)=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H14N4O3S2/c1-9(2,3-5(10)14)11-7-12-13-8(18-7)17-4-6(15)16/h3-4H2,1-2H3,(H2,10,14)(H,11,12)(H,15,16)
InChIKeyAXWOOUINNBVIPN-UHFFFAOYSA-N
XLogP0.78
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide
CID 114142994
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
2-[[5-[(1-amino-1-oxopropan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43545691
1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 18101219
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18101267
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106339455
2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 83017713
2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63927130
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516262

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 106097451) is 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC(C)(CC(N)=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is AXWOOUINNBVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S2/c1-9(2,3-5(10)14)11-7-12-13-8(18-7)17-4-6(15)16/h3-4H2,1-2H3,(H2,10,14)(H,11,12)(H,15,16).
What are the key properties of 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 290.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106097451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).