3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one

C12H19N3OS — CID 43782094

IUPAC3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one
SMILESCc1ncsc1C(C)NC1CCCCNC1=O
InChIInChI=1S/C12H19N3OS/c1-8-11(17-7-14-8)9(2)15-10-5-3-4-6-13-12(10)16/h7,9-10,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyGLOYYOOTOYUECN-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.77
Rot. Bonds3

About 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one

3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one (PubChem CID 43782094) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one
PubChem CID43782094
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one
SMILESCc1ncsc1C(C)NC1CCCCNC1=O
InChIInChI=1S/C12H19N3OS/c1-8-11(17-7-14-8)9(2)15-10-5-3-4-6-13-12(10)16/h7,9-10,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyGLOYYOOTOYUECN-UHFFFAOYSA-N
XLogP1.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,N-dimethyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]azepan-3-amine
CID 70706603
N-Methyl-N-[2-(4-methyl-1,3-thiazol-5-YL)ethyl]-2-(2-oxoazepan-1-YL)acetamide
CID 72917365
4-methyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-5-carboxamide
CID 45823504
N~1~-methyl-N~1~-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-L-isoleucinamide
CID 90648049
3-methyl-N~1~-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-L-valinamide
CID 90650663
N~2~-methyl-N~1~-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-L-valinamide
CID 90652047
(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
CID 97191102
2-(4-Methyl-1,3-thiazol-5-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 102766050
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115589028
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
CID 56741068
N~1~-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-D-leucinamide
CID 56867772
1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-azepanecarboxamide
CID 72857868

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one (CID 43782094) is 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one is Cc1ncsc1C(C)NC1CCCCNC1=O.
What is the InChIKey of 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one?
The InChIKey is GLOYYOOTOYUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8-11(17-7-14-8)9(2)15-10-5-3-4-6-13-12(10)16/h7,9-10,15H,3-6H2,1-2H3,(H,13,16).
What are the key properties of 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one?
3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 43782094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).