methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate

C12H22N4O2S2 — CID 63737323

IUPACmethyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H22N4O2S2/c1-12(13,9(17)18-4)7-5-6-8-19-11-15-14-10(20-11)16(2)3/h5-8,13H2,1-4H3
InChIKeySJEZCRADOVMQOJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.76
Rot. Bonds8

About methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate

methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate (PubChem CID 63737323) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
PubChem CID63737323
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H22N4O2S2/c1-12(13,9(17)18-4)7-5-6-8-19-11-15-14-10(20-11)16(2)3/h5-8,13H2,1-4H3
InChIKeySJEZCRADOVMQOJ-UHFFFAOYSA-N
XLogP1.76
TPSA81.34 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 ≤ 51.76
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 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate (CID 63737323) is methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate is COC(=O)C(C)(N)CCCCSc1nnc(N(C)C)s1.
What is the InChIKey of methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate?
The InChIKey is SJEZCRADOVMQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-12(13,9(17)18-4)7-5-6-8-19-11-15-14-10(20-11)16(2)3/h5-8,13H2,1-4H3.
What are the key properties of methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate?
methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate has a molecular weight of 318.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate is sourced from PubChem (CID 63737323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).