6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one

C13H20ClN3OS — CID 107125594

IUPAC6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one
SMILESCC(C)CN1C(=O)CCCC(N)C1c1ncc(Cl)s1
InChIInChI=1S/C13H20ClN3OS/c1-8(2)7-17-11(18)5-3-4-9(15)12(17)13-16-6-10(14)19-13/h6,8-9,12H,3-5,7,15H2,1-2H3
InChIKeyAOTOQVJFWAXEIS-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.83
Rot. Bonds3

About 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one

6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one (PubChem CID 107125594) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one
PubChem CID107125594
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one
SMILESCC(C)CN1C(=O)CCCC(N)C1c1ncc(Cl)s1
InChIInChI=1S/C13H20ClN3OS/c1-8(2)7-17-11(18)5-3-4-9(15)12(17)13-16-6-10(14)19-13/h6,8-9,12H,3-5,7,15H2,1-2H3
InChIKeyAOTOQVJFWAXEIS-UHFFFAOYSA-N
XLogP2.83
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
CID 66163552
6-amino-1-(2-methylpropyl)-7-(3-propylimidazol-4-yl)azepan-2-one
CID 66129381
2-(5-chloro-1,3-thiazol-2-yl)-1-ethylazepan-3-amine
CID 107125612
2-(5-chloro-1,3-thiazol-2-yl)-1-cyclopropylpiperidin-3-amine
CID 107125602
5-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
CID 107126020
5-amino-6-(3-cyclopropylphenyl)-1-(2-methylpropyl)piperidin-2-one
CID 79973429
5-(5-chloro-1,3-thiazol-2-yl)imidazolidine-2,4-dione
CID 107124200
6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one
CID 81312437
6-amino-7-(4-cyclopropylphenyl)-1-ethylazepan-2-one
CID 79978466
1-[2-(5-chloro-1,3-thiazol-2-yl)-1-methylpiperidin-3-yl]-N-methylmethanamine
CID 107125538
6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one
CID 66116437

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one?
The IUPAC name of 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one (CID 107125594) is 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one.
What is the SMILES notation for 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one?
The canonical SMILES for 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one is CC(C)CN1C(=O)CCCC(N)C1c1ncc(Cl)s1.
What is the InChIKey of 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one?
The InChIKey is AOTOQVJFWAXEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-8(2)7-17-11(18)5-3-4-9(15)12(17)13-16-6-10(14)19-13/h6,8-9,12H,3-5,7,15H2,1-2H3.
What are the key properties of 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one?
6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one has a molecular weight of 301.84 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one is sourced from PubChem (CID 107125594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).