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

C14H23N3O3S — CID 62255095

IUPACethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
SMILESCCOC(=O)C(C)(CCCSc1nnc(C)o1)NC1CC1
InChIInChI=1S/C14H23N3O3S/c1-4-19-12(18)14(3,15-11-6-7-11)8-5-9-21-13-17-16-10(2)20-13/h11,15H,4-9H2,1-3H3
InChIKeyACNUSZYPQUCWHR-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.32
Rot. Bonds9

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

ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate (PubChem CID 62255095) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
PubChem CID62255095
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
SMILESCCOC(=O)C(C)(CCCSc1nnc(C)o1)NC1CC1
InChIInChI=1S/C14H23N3O3S/c1-4-19-12(18)14(3,15-11-6-7-11)8-5-9-21-13-17-16-10(2)20-13/h11,15H,4-9H2,1-3H3
InChIKeyACNUSZYPQUCWHR-UHFFFAOYSA-N
XLogP2.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate (CID 62255095) is ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate is CCOC(=O)C(C)(CCCSc1nnc(C)o1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate?
The InChIKey is ACNUSZYPQUCWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-19-12(18)14(3,15-11-6-7-11)8-5-9-21-13-17-16-10(2)20-13/h11,15H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate?
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate has a molecular weight of 313.42 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate is sourced from PubChem (CID 62255095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).