[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H20N4O2S — CID 114414582

IUPAC[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCNc1nc(N)c(C(=O)N2CC=C(COC)CC2)s1
InChIInChI=1S/C13H20N4O2S/c1-3-15-13-16-11(14)10(20-13)12(18)17-6-4-9(5-7-17)8-19-2/h4H,3,5-8,14H2,1-2H3,(H,15,16)
InChIKeyVYLLBXXNILZKRR-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.58
Rot. Bonds5

About [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114414582) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114414582
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCNc1nc(N)c(C(=O)N2CC=C(COC)CC2)s1
InChIInChI=1S/C13H20N4O2S/c1-3-15-13-16-11(14)10(20-13)12(18)17-6-4-9(5-7-17)8-19-2/h4H,3,5-8,14H2,1-2H3,(H,15,16)
InChIKeyVYLLBXXNILZKRR-UHFFFAOYSA-N
XLogP1.58
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114414582) is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCNc1nc(N)c(C(=O)N2CC=C(COC)CC2)s1.
What is the InChIKey of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VYLLBXXNILZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-15-13-16-11(14)10(20-13)12(18)17-6-4-9(5-7-17)8-19-2/h4H,3,5-8,14H2,1-2H3,(H,15,16).
What are the key properties of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 296.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114414582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).