4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine

C19H28N4O3S — CID 164629919

IUPAC4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2nnc([C@@H]3COCCO3)n2Cc2cccs2)CC(C)(C)O1
InChIInChI=1S/C19H28N4O3S/c1-18(2)12-22(13-19(3,4)26-18)17-21-20-16(15-11-24-7-8-25-15)23(17)10-14-6-5-9-27-14/h5-6,9,15H,7-8,10-13H2,1-4H3/t15-/m0/s1
InChIKeyOHQPLCITZJUZIB-HNNXBMFYSA-N
MW392.53 g/mol
LogP2.87
Rot. Bonds4

About 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine

4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine (PubChem CID 164629919) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine.

Molecular Properties

Compound Name4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine
PubChem CID164629919
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2nnc([C@@H]3COCCO3)n2Cc2cccs2)CC(C)(C)O1
InChIInChI=1S/C19H28N4O3S/c1-18(2)12-22(13-19(3,4)26-18)17-21-20-16(15-11-24-7-8-25-15)23(17)10-14-6-5-9-27-14/h5-6,9,15H,7-8,10-13H2,1-4H3/t15-/m0/s1
InChIKeyOHQPLCITZJUZIB-HNNXBMFYSA-N
XLogP2.87
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine?
The IUPAC name of 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine (CID 164629919) is 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine.
What is the SMILES notation for 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine?
The canonical SMILES for 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine is CC1(C)CN(c2nnc([C@@H]3COCCO3)n2Cc2cccs2)CC(C)(C)O1.
What is the InChIKey of 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine?
The InChIKey is OHQPLCITZJUZIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-18(2)12-22(13-19(3,4)26-18)17-21-20-16(15-11-24-7-8-25-15)23(17)10-14-6-5-9-27-14/h5-6,9,15H,7-8,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine?
4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine has a molecular weight of 392.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R)-1,4-dioxan-2-yl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-2,2,6,6-tetramethylmorpholine is sourced from PubChem (CID 164629919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).