3-(1,3-thiazol-4-ylmethylamino)azepan-2-one

C10H15N3OS — CID 47350091

IUPAC3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
SMILESO=C1NCCCCC1NCc1cscn1
InChIInChI=1S/C10H15N3OS/c14-10-9(3-1-2-4-11-10)12-5-8-6-15-7-13-8/h6-7,9,12H,1-5H2,(H,11,14)
InChIKeyTXLQQOHHJXQWSU-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.90
Rot. Bonds3

About 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one

3-(1,3-thiazol-4-ylmethylamino)azepan-2-one (PubChem CID 47350091) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one.

Molecular Properties

Compound Name3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
PubChem CID47350091
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
SMILESO=C1NCCCCC1NCc1cscn1
InChIInChI=1S/C10H15N3OS/c14-10-9(3-1-2-4-11-10)12-5-8-6-15-7-13-8/h6-7,9,12H,1-5H2,(H,11,14)
InChIKeyTXLQQOHHJXQWSU-UHFFFAOYSA-N
XLogP0.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
N-(1,3-thiazol-4-ylmethyl)cyclooctanamine
CID 60687158
3-(pyrimidin-4-ylmethylamino)piperidin-2-one
CID 62748926
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
CID 56797273
3-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-one
CID 104679273
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one
CID 66268661
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]azepan-2-one
CID 56797269
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one?
The IUPAC name of 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one (CID 47350091) is 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one.
What is the SMILES notation for 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one?
The canonical SMILES for 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one is O=C1NCCCCC1NCc1cscn1.
What is the InChIKey of 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one?
The InChIKey is TXLQQOHHJXQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c14-10-9(3-1-2-4-11-10)12-5-8-6-15-7-13-8/h6-7,9,12H,1-5H2,(H,11,14).
What are the key properties of 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one?
3-(1,3-thiazol-4-ylmethylamino)azepan-2-one has a molecular weight of 225.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-ylmethylamino)azepan-2-one is sourced from PubChem (CID 47350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).