methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate

C14H20ClN3O2S — CID 65470334

IUPACmethyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC3CCCC(C2)N3C)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-18-9-4-3-5-10(18)7-8(6-9)16-14-17-12(15)11(21-14)13(19)20-2/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZJGRYLBGGUVQJP-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.01
Rot. Bonds3

About methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 65470334) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID65470334
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Namemethyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CC3CCCC(C2)N3C)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-18-9-4-3-5-10(18)7-8(6-9)16-14-17-12(15)11(21-14)13(19)20-2/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZJGRYLBGGUVQJP-UHFFFAOYSA-N
XLogP3.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate (CID 65470334) is methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CC3CCCC(C2)N3C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZJGRYLBGGUVQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-18-9-4-3-5-10(18)7-8(6-9)16-14-17-12(15)11(21-14)13(19)20-2/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 329.85 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 65470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).