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

C13H24N4O2S2 — CID 63737842

IUPACethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-7-19-10(18)13(4,14-9(2)3)8-20-12-16-15-11(21-12)17(5)6/h9,14H,7-8H2,1-6H3
InChIKeyOJYDNQULCFIPLQ-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.02
Rot. Bonds8

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

ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 63737842) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID63737842
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Nameethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-7-19-10(18)13(4,14-9(2)3)8-20-12-16-15-11(21-12)17(5)6/h9,14H,7-8H2,1-6H3
InChIKeyOJYDNQULCFIPLQ-UHFFFAOYSA-N
XLogP2.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (CID 63737842) is ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is CCOC(=O)C(C)(CSc1nnc(N(C)C)s1)NC(C)C.
What is the InChIKey of ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is OJYDNQULCFIPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-7-19-10(18)13(4,14-9(2)3)8-20-12-16-15-11(21-12)17(5)6/h9,14H,7-8H2,1-6H3.
What are the key properties of ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 332.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).