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

C12H22N4O2S2 — CID 63736986

IUPACmethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CCCSc1nnc(N(C)C)s1)C(=O)OC
InChIInChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18-5)7-6-8-19-11-15-14-10(20-11)16(3)4/h13H,6-8H2,1-5H3
InChIKeyFOPQJBWFIITTEF-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.63
Rot. Bonds8

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

methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 63736986) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID63736986
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Namemethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CCCSc1nnc(N(C)C)s1)C(=O)OC
InChIInChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18-5)7-6-8-19-11-15-14-10(20-11)16(3)4/h13H,6-8H2,1-5H3
InChIKeyFOPQJBWFIITTEF-UHFFFAOYSA-N
XLogP1.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.63
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 methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 63736986) is methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate is CNC(C)(CCCSc1nnc(N(C)C)s1)C(=O)OC.
What is the InChIKey of methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is FOPQJBWFIITTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18-5)7-6-8-19-11-15-14-10(20-11)16(3)4/h13H,6-8H2,1-5H3.
What are the key properties of methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate?
methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 318.47 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 63736986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).