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

C13H21N3OS — CID 113251290

IUPAC3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one
SMILESCCc1cnc(C(C)NC2CCCCNC2=O)s1
InChIInChI=1S/C13H21N3OS/c1-3-10-8-15-13(18-10)9(2)16-11-6-4-5-7-14-12(11)17/h8-9,11,16H,3-7H2,1-2H3,(H,14,17)
InChIKeyLCQIJLLTFKVTBX-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.02
Rot. Bonds4

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

3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one (PubChem CID 113251290) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one
PubChem CID113251290
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one
SMILESCCc1cnc(C(C)NC2CCCCNC2=O)s1
InChIInChI=1S/C13H21N3OS/c1-3-10-8-15-13(18-10)9(2)16-11-6-4-5-7-14-12(11)17/h8-9,11,16H,3-7H2,1-2H3,(H,14,17)
InChIKeyLCQIJLLTFKVTBX-UHFFFAOYSA-N
XLogP2.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 103812633
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 96996716
2-cyclopropyl-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136976762
(2R)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 113264319
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]piperidine-1-carboxamide
CID 112700484
3-(1-pyridin-4-ylethylamino)piperidin-2-one
CID 62094103
1-cyclobutyl-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 115726794
4-bromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103846493

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one (CID 113251290) is 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one is CCc1cnc(C(C)NC2CCCCNC2=O)s1.
What is the InChIKey of 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one?
The InChIKey is LCQIJLLTFKVTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-10-8-15-13(18-10)9(2)16-11-6-4-5-7-14-12(11)17/h8-9,11,16H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one?
3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 113251290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).