methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate

C12H19N3O3S — CID 103378868

IUPACmethyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC1(O)CCCCC1
InChIInChI=1S/C12H19N3O3S/c1-18-11(16)8-9(13)15-19-10(8)14-7-12(17)5-3-2-4-6-12/h14,17H,2-7H2,1H3,(H2,13,15)
InChIKeyJLYCJUFWIVEZOL-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate

methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103378868) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID103378868
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC1(O)CCCCC1
InChIInChI=1S/C12H19N3O3S/c1-18-11(16)8-9(13)15-19-10(8)14-7-12(17)5-3-2-4-6-12/h14,17H,2-7H2,1H3,(H2,13,15)
InChIKeyJLYCJUFWIVEZOL-UHFFFAOYSA-N
XLogP1.62
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate (CID 103378868) is methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCC1(O)CCCCC1.
What is the InChIKey of methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is JLYCJUFWIVEZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-18-11(16)8-9(13)15-19-10(8)14-7-12(17)5-3-2-4-6-12/h14,17H,2-7H2,1H3,(H2,13,15).
What are the key properties of methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103378868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).