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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Related Compounds

2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 80141307
2-[(5-Methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 80151767
cis-methyl (1R,2S)-2-(1,3-thiazol-5-ylmethylamino)cyclopentane-1-carboxylate
CID 100615598
trans-methyl (1S,2S)-2-(1,3-thiazol-5-ylmethylamino)cyclopentane-1-carboxylate
CID 100615616
trans-methyl (1R,2R)-2-(1,3-thiazol-5-ylmethylamino)cyclopentane-1-carboxylate
CID 100615636
cis-methyl (1S,2R)-2-(1,3-thiazol-5-ylmethylamino)cyclopentane-1-carboxylate
CID 100615655
Methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride
CID 120900406
Methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate
CID 120900407
Methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]acetate;hydrochloride
CID 120901010
Methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]acetate
CID 120901011
Methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride
CID 120902031
Methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate
CID 120902032

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).