3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one

C14H24N4OS — CID 43782018

IUPAC3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one
SMILESCCN(CC)c1ncc(CNC2CCCCNC2=O)s1
InChIInChI=1S/C14H24N4OS/c1-3-18(4-2)14-17-10-11(20-14)9-16-12-7-5-6-8-15-13(12)19/h10,12,16H,3-9H2,1-2H3,(H,15,19)
InChIKeyTURKTOKWKUECJQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.75
Rot. Bonds6

About 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one

3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one (PubChem CID 43782018) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one
PubChem CID43782018
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one
SMILESCCN(CC)c1ncc(CNC2CCCCNC2=O)s1
InChIInChI=1S/C14H24N4OS/c1-3-18(4-2)14-17-10-11(20-14)9-16-12-7-5-6-8-15-13(12)19/h10,12,16H,3-9H2,1-2H3,(H,15,19)
InChIKeyTURKTOKWKUECJQ-UHFFFAOYSA-N
XLogP1.75
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one?
The IUPAC name of 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one (CID 43782018) is 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one is CCN(CC)c1ncc(CNC2CCCCNC2=O)s1.
What is the InChIKey of 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one?
The InChIKey is TURKTOKWKUECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-3-18(4-2)14-17-10-11(20-14)9-16-12-7-5-6-8-15-13(12)19/h10,12,16H,3-9H2,1-2H3,(H,15,19).
What are the key properties of 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one?
3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one has a molecular weight of 296.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]azepan-2-one is sourced from PubChem (CID 43782018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).