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

C13H23N3O2S2 — CID 64710521

IUPACethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
SMILESCCNC(C)(CC(C)Sc1nnc(C)s1)C(=O)OCC
InChIInChI=1S/C13H23N3O2S2/c1-6-14-13(5,11(17)18-7-2)8-9(3)19-12-16-15-10(4)20-12/h9,14H,6-8H2,1-5H3
InChIKeyIZJPYQRXUSPBHY-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.65
Rot. Bonds8

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

ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate (PubChem CID 64710521) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
PubChem CID64710521
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Nameethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
SMILESCCNC(C)(CC(C)Sc1nnc(C)s1)C(=O)OCC
InChIInChI=1S/C13H23N3O2S2/c1-6-14-13(5,11(17)18-7-2)8-9(3)19-12-16-15-10(4)20-12/h9,14H,6-8H2,1-5H3
InChIKeyIZJPYQRXUSPBHY-UHFFFAOYSA-N
XLogP2.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate?
The IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate (CID 64710521) is ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate?
The canonical SMILES for ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate is CCNC(C)(CC(C)Sc1nnc(C)s1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate?
The InChIKey is IZJPYQRXUSPBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-6-14-13(5,11(17)18-7-2)8-9(3)19-12-16-15-10(4)20-12/h9,14H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate?
ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate has a molecular weight of 317.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate is sourced from PubChem (CID 64710521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).