methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate

C13H21N3O2S — CID 120900407

IUPACmethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H2,14,15)
InChIKeyDJZHIYLVGZBSSO-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.03
Rot. Bonds4

About methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate

methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate (PubChem CID 120900407) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate
PubChem CID120900407
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H2,14,15)
InChIKeyDJZHIYLVGZBSSO-UHFFFAOYSA-N
XLogP2.03
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate (CID 120900407) is methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate is COC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1.
What is the InChIKey of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate?
The InChIKey is DJZHIYLVGZBSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H2,14,15).
What are the key properties of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate?
methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 120900407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).