2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide

C21H29N3OS — CID 166950644

IUPAC2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide
SMILESCCC(CC)C(=O)N(C)Cc1ccc(-c2cnc(C3CN(C)C3)s2)cc1
InChIInChI=1S/C21H29N3OS/c1-5-16(6-2)21(25)24(4)12-15-7-9-17(10-8-15)19-11-22-20(26-19)18-13-23(3)14-18/h7-11,16,18H,5-6,12-14H2,1-4H3
InChIKeyQXYKMNOXXJEKJG-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.23
Rot. Bonds7

About 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide

2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide (PubChem CID 166950644) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide
PubChem CID166950644
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide
SMILESCCC(CC)C(=O)N(C)Cc1ccc(-c2cnc(C3CN(C)C3)s2)cc1
InChIInChI=1S/C21H29N3OS/c1-5-16(6-2)21(25)24(4)12-15-7-9-17(10-8-15)19-11-22-20(26-19)18-13-23(3)14-18/h7-11,16,18H,5-6,12-14H2,1-4H3
InChIKeyQXYKMNOXXJEKJG-UHFFFAOYSA-N
XLogP4.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide?
The IUPAC name of 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide (CID 166950644) is 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide is CCC(CC)C(=O)N(C)Cc1ccc(-c2cnc(C3CN(C)C3)s2)cc1.
What is the InChIKey of 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide?
The InChIKey is QXYKMNOXXJEKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-5-16(6-2)21(25)24(4)12-15-7-9-17(10-8-15)19-11-22-20(26-19)18-13-23(3)14-18/h7-11,16,18H,5-6,12-14H2,1-4H3.
What are the key properties of 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide?
2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide has a molecular weight of 371.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methyl-N-[[4-[2-(1-methylazetidin-3-yl)-1,3-thiazol-5-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 166950644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).