methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C14H25N3O2S — CID 163158989

IUPACmethyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(C)C2CN1CC1CCCS1
InChIInChI=1S/C14H25N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h10-13,15H,3-9H2,1-2H3
InChIKeyYSIJRBYBYCSARG-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.36
Rot. Bonds3

About methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163158989) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163158989
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Namemethyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(C)C2CN1CC1CCCS1
InChIInChI=1S/C14H25N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h10-13,15H,3-9H2,1-2H3
InChIKeyYSIJRBYBYCSARG-UHFFFAOYSA-N
XLogP0.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163158989) is methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1CC2NCN(C)C2CN1CC1CCCS1.
What is the InChIKey of methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is YSIJRBYBYCSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-16-9-15-11-6-12(14(18)19-2)17(8-13(11)16)7-10-4-3-5-20-10/h10-13,15H,3-9H2,1-2H3.
What are the key properties of methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 299.44 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163158989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).