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

C10H15N3O3S2 — CID 61285334

IUPAC2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)4-6(14)11-8-12-13-9(18-8)17-5-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyGLQAYCPNZQQRSY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.09
Rot. Bonds5

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

2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61285334) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61285334
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)4-6(14)11-8-12-13-9(18-8)17-5-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyGLQAYCPNZQQRSY-UHFFFAOYSA-N
XLogP2.09
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284339
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106097451
ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 42805496
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9458694
7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
CID 166394237
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
2-[[5-[(1-amino-1-oxopropan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43545691
2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283377

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61285334) is 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC(C)(C)CC(=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is GLQAYCPNZQQRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-10(2,3)4-6(14)11-8-12-13-9(18-8)17-5-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,11,12,14).
What are the key properties of 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61285334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).