[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone

C13H22N4OS — CID 116672250

IUPAC[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCNc1nc(N)c(C(=O)N2C(C)CCC2CC)s1
InChIInChI=1S/C13H22N4OS/c1-4-9-7-6-8(3)17(9)12(18)10-11(14)16-13(19-10)15-5-2/h8-9H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyMVSFGKWLJYAWSA-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.56
Rot. Bonds4

About [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone

[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (PubChem CID 116672250) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
PubChem CID116672250
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
SMILESCCNc1nc(N)c(C(=O)N2C(C)CCC2CC)s1
InChIInChI=1S/C13H22N4OS/c1-4-9-7-6-8(3)17(9)12(18)10-11(14)16-13(19-10)15-5-2/h8-9H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyMVSFGKWLJYAWSA-UHFFFAOYSA-N
XLogP2.56
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone (CID 116672250) is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is CCNc1nc(N)c(C(=O)N2C(C)CCC2CC)s1.
What is the InChIKey of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
The InChIKey is MVSFGKWLJYAWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-9-7-6-8(3)17(9)12(18)10-11(14)16-13(19-10)15-5-2/h8-9H,4-7,14H2,1-3H3,(H,15,16).
What are the key properties of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone?
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone has a molecular weight of 282.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 116672250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).