ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate

C13H24N4O2S2 — CID 63739260

IUPACethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSc1nnc(N(C)C)s1)NC
InChIInChI=1S/C13H24N4O2S2/c1-6-19-10(18)13(2,14-3)8-7-9-20-12-16-15-11(21-12)17(4)5/h14H,6-9H2,1-5H3
InChIKeyIAFHFVUYCXAJPC-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.02
Rot. Bonds9

About ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate

ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 63739260) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID63739260
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Nameethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSc1nnc(N(C)C)s1)NC
InChIInChI=1S/C13H24N4O2S2/c1-6-19-10(18)13(2,14-3)8-7-9-20-12-16-15-11(21-12)17(4)5/h14H,6-9H2,1-5H3
InChIKeyIAFHFVUYCXAJPC-UHFFFAOYSA-N
XLogP2.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 63739260) is ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CCCSc1nnc(N(C)C)s1)NC.
What is the InChIKey of ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is IAFHFVUYCXAJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-6-19-10(18)13(2,14-3)8-7-9-20-12-16-15-11(21-12)17(4)5/h14H,6-9H2,1-5H3.
What are the key properties of ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 332.50 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 63739260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).