1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

C13H17N5O3S — CID 94054001

IUPAC1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESC[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@@H](C)CO1
InChIInChI=1S/C13H17N5O3S/c1-9-8-21-10(2)6-16(9)11(19)7-17-13(20)18(15-14-17)12-4-3-5-22-12/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOIKGQVBBEHXMTR-UWVGGRQHSA-N
MW323.38 g/mol
LogP0.13
Rot. Bonds3

About 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 94054001) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID94054001
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESC[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@@H](C)CO1
InChIInChI=1S/C13H17N5O3S/c1-9-8-21-10(2)6-16(9)11(19)7-17-13(20)18(15-14-17)12-4-3-5-22-12/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOIKGQVBBEHXMTR-UWVGGRQHSA-N
XLogP0.13
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (CID 94054001) is 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is C[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@@H](C)CO1.
What is the InChIKey of 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is OIKGQVBBEHXMTR-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-9-8-21-10(2)6-16(9)11(19)7-17-13(20)18(15-14-17)12-4-3-5-22-12/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 323.38 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 94054001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).