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

C13H21N3OS — CID 20589946

IUPAC4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)CCCC1C
InChIInChI=1S/C13H21N3OS/c1-9-5-4-6-16(13(17)12(9)14-3)8-11-7-15-10(2)18-11/h7,9,12,14H,4-6,8H2,1-3H3
InChIKeyOIAVCEFIBSQKFN-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.80
Rot. Bonds3

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

4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 20589946) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
PubChem CID20589946
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)CCCC1C
InChIInChI=1S/C13H21N3OS/c1-9-5-4-6-16(13(17)12(9)14-3)8-11-7-15-10(2)18-11/h7,9,12,14H,4-6,8H2,1-3H3
InChIKeyOIAVCEFIBSQKFN-UHFFFAOYSA-N
XLogP1.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 20589946) is 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1C(=O)N(Cc2cnc(C)s2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is OIAVCEFIBSQKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-5-4-6-16(13(17)12(9)14-3)8-11-7-15-10(2)18-11/h7,9,12,14H,4-6,8H2,1-3H3.
What are the key properties of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 20589946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).