4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one

C13H20N2OS — CID 55094586

IUPAC4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one
SMILESCC1CCC(=O)C(CN(C)Cc2cscn2)C1
InChIInChI=1S/C13H20N2OS/c1-10-3-4-13(16)11(5-10)6-15(2)7-12-8-17-9-14-12/h8-11H,3-7H2,1-2H3
InChIKeyHJICQTJQKRVHAF-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.58
Rot. Bonds4

About 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one

4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one (PubChem CID 55094586) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one
PubChem CID55094586
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one
SMILESCC1CCC(=O)C(CN(C)Cc2cscn2)C1
InChIInChI=1S/C13H20N2OS/c1-10-3-4-13(16)11(5-10)6-15(2)7-12-8-17-9-14-12/h8-11H,3-7H2,1-2H3
InChIKeyHJICQTJQKRVHAF-UHFFFAOYSA-N
XLogP2.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one (CID 55094586) is 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one is CC1CCC(=O)C(CN(C)Cc2cscn2)C1.
What is the InChIKey of 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is HJICQTJQKRVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-3-4-13(16)11(5-10)6-15(2)7-12-8-17-9-14-12/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one?
4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one has a molecular weight of 252.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 55094586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).