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

C13H22N4O2S — CID 116665720

IUPAC[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCCN(C)c1nc(N)c(C(=O)N2CCCOC(C)C2)s1
InChIInChI=1S/C13H22N4O2S/c1-4-16(3)13-15-11(14)10(20-13)12(18)17-6-5-7-19-9(2)8-17/h9H,4-8,14H2,1-3H3
InChIKeyQQYKGSLEGILZRI-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.43
Rot. Bonds3

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

[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 116665720) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID116665720
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCCN(C)c1nc(N)c(C(=O)N2CCCOC(C)C2)s1
InChIInChI=1S/C13H22N4O2S/c1-4-16(3)13-15-11(14)10(20-13)12(18)17-6-5-7-19-9(2)8-17/h9H,4-8,14H2,1-3H3
InChIKeyQQYKGSLEGILZRI-UHFFFAOYSA-N
XLogP1.43
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-ethylmorpholin-4-yl)methanone
CID 116670210
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(1,4-oxazepan-4-yl)methanone
CID 116665736
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(3,4-dimethylpiperidin-1-yl)methanone
CID 116673615
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674692
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107229399
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 116670407
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(4-ethylazepan-1-yl)methanone
CID 116666847
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 116668941
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107396564
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(3-ethylmorpholin-4-yl)methanone
CID 116670502
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(4-propylpiperazin-1-yl)methanone
CID 116663215
[4-amino-2-(dimethylamino)-1,3-thiazol-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104961942

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 116665720) is [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone is CCN(C)c1nc(N)c(C(=O)N2CCCOC(C)C2)s1.
What is the InChIKey of [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is QQYKGSLEGILZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-16(3)13-15-11(14)10(20-13)12(18)17-6-5-7-19-9(2)8-17/h9H,4-8,14H2,1-3H3.
What are the key properties of [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
[4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 298.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[ethyl(methyl)amino]-1,3-thiazol-5-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 116665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).