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

C14H23N3OS — CID 20589898

IUPAC4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C
InChIInChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3
InChIKeyDFVVFEVPTNYJIG-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.19
Rot. Bonds3

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

4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 20589898) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
PubChem CID20589898
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C
InChIInChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3
InChIKeyDFVVFEVPTNYJIG-UHFFFAOYSA-N
XLogP2.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 20589898) is 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is DFVVFEVPTNYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 281.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 20589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).