methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate

C13H20N2O2S — CID 75504140

IUPACmethyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNCc2cscn2)CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)13(5-3-2-4-6-13)9-14-7-11-8-18-10-15-11/h8,10,14H,2-7,9H2,1H3
InChIKeyXHFFGJXKCLQLAL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.36
Rot. Bonds5

About methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate

methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 75504140) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate
PubChem CID75504140
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNCc2cscn2)CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)13(5-3-2-4-6-13)9-14-7-11-8-18-10-15-11/h8,10,14H,2-7,9H2,1H3
InChIKeyXHFFGJXKCLQLAL-UHFFFAOYSA-N
XLogP2.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate (CID 75504140) is methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate is COC(=O)C1(CNCc2cscn2)CCCCC1.
What is the InChIKey of methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is XHFFGJXKCLQLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-17-12(16)13(5-3-2-4-6-13)9-14-7-11-8-18-10-15-11/h8,10,14H,2-7,9H2,1H3.
What are the key properties of methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate?
methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1,3-thiazol-4-ylmethylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 75504140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).