[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone

C13H21N5O2S — CID 80619246

IUPAC[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
SMILESCCNc1nnc(C(=O)N2CCC(N3CCOCC3)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-2-14-13-16-15-11(21-13)12(19)18-4-3-10(9-18)17-5-7-20-8-6-17/h10H,2-9H2,1H3,(H,14,16)
InChIKeyBHOGERKZUWDSAB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.52
Rot. Bonds4

About [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone

[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 80619246) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
PubChem CID80619246
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
SMILESCCNc1nnc(C(=O)N2CCC(N3CCOCC3)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-2-14-13-16-15-11(21-13)12(19)18-4-3-10(9-18)17-5-7-20-8-6-17/h10H,2-9H2,1H3,(H,14,16)
InChIKeyBHOGERKZUWDSAB-UHFFFAOYSA-N
XLogP0.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone (CID 80619246) is [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone is CCNc1nnc(C(=O)N2CCC(N3CCOCC3)C2)s1.
What is the InChIKey of [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is BHOGERKZUWDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-2-14-13-16-15-11(21-13)12(19)18-4-3-10(9-18)17-5-7-20-8-6-17/h10H,2-9H2,1H3,(H,14,16).
What are the key properties of [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 311.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 80619246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).