methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

C12H22N4O2S2 — CID 63736629

IUPACmethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C
InChIInChI=1S/C12H22N4O2S2/c1-8(2)13-12(3,9(17)18-6)7-19-11-15-14-10(20-11)16(4)5/h8,13H,7H2,1-6H3
InChIKeyHBDOZBHRSAPRSH-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.63
Rot. Bonds7

About methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 63736629) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID63736629
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Namemethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C
InChIInChI=1S/C12H22N4O2S2/c1-8(2)13-12(3,9(17)18-6)7-19-11-15-14-10(20-11)16(4)5/h8,13H,7H2,1-6H3
InChIKeyHBDOZBHRSAPRSH-UHFFFAOYSA-N
XLogP1.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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

Analyze methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (CID 63736629) is methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C.
What is the InChIKey of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is HBDOZBHRSAPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-8(2)13-12(3,9(17)18-6)7-19-11-15-14-10(20-11)16(4)5/h8,13H,7H2,1-6H3.
What are the key properties of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 318.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63736629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).