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

C14H23N3O2S — CID 120904774

IUPACmethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1CCCCCCC1NCc1cnc(N)s1
InChIInChI=1S/C14H23N3O2S/c1-19-13(18)11-6-4-2-3-5-7-12(11)16-8-10-9-17-14(15)20-10/h9,11-12,16H,2-8H2,1H3,(H2,15,17)
InChIKeyRCKWYTNMTWCLMP-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.33
Rot. Bonds4

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

methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate (PubChem CID 120904774) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
PubChem CID120904774
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1CCCCCCC1NCc1cnc(N)s1
InChIInChI=1S/C14H23N3O2S/c1-19-13(18)11-6-4-2-3-5-7-12(11)16-8-10-9-17-14(15)20-10/h9,11-12,16H,2-8H2,1H3,(H2,15,17)
InChIKeyRCKWYTNMTWCLMP-UHFFFAOYSA-N
XLogP2.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate?
The IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate (CID 120904774) is methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate?
The canonical SMILES for methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate is COC(=O)C1CCCCCCC1NCc1cnc(N)s1.
What is the InChIKey of methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate?
The InChIKey is RCKWYTNMTWCLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-19-13(18)11-6-4-2-3-5-7-12(11)16-8-10-9-17-14(15)20-10/h9,11-12,16H,2-8H2,1H3,(H2,15,17).
What are the key properties of methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate?
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate is sourced from PubChem (CID 120904774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).