methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate

C21H27N3O2S — CID 135693592

IUPACmethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccs2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H27N3O2S/c1-4-24-15(2)18(20(25)26-3)19(16-9-6-5-7-10-16)23-21(24)22-13-12-17-11-8-14-27-17/h5-11,14-15,18-19H,4,12-13H2,1-3H3,(H,22,23)/t15-,18-,19+/m1/s1
InChIKeyQECMDZIKRVPCPT-LZQZEXGQSA-N
MW385.53 g/mol
LogP3.49
Rot. Bonds6

About methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135693592) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate
PubChem CID135693592
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccs2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H27N3O2S/c1-4-24-15(2)18(20(25)26-3)19(16-9-6-5-7-10-16)23-21(24)22-13-12-17-11-8-14-27-17/h5-11,14-15,18-19H,4,12-13H2,1-3H3,(H,22,23)/t15-,18-,19+/m1/s1
InChIKeyQECMDZIKRVPCPT-LZQZEXGQSA-N
XLogP3.49
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate (CID 135693592) is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCc2cccs2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is QECMDZIKRVPCPT-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-24-15(2)18(20(25)26-3)19(16-9-6-5-7-10-16)23-21(24)22-13-12-17-11-8-14-27-17/h5-11,14-15,18-19H,4,12-13H2,1-3H3,(H,22,23)/t15-,18-,19+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135693592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).