(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol

C15H21N3O3S — CID 101427612

IUPAC(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)/C=C/c1nccs1
InChIInChI=1S/C15H21N3O3S/c1-9(2)12-14(20-3)18-13(15(17-12)21-4)10(19)5-6-11-16-7-8-22-11/h5-10,12-13,19H,1-4H3/b6-5+/t10-,12-,13+/m1/s1
InChIKeyDBLCNQSTCJQFQA-BJEXPOHKSA-N
MW323.42 g/mol
LogP2.01
Rot. Bonds4

About (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol

(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol (PubChem CID 101427612) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol
PubChem CID101427612
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)/C=C/c1nccs1
InChIInChI=1S/C15H21N3O3S/c1-9(2)12-14(20-3)18-13(15(17-12)21-4)10(19)5-6-11-16-7-8-22-11/h5-10,12-13,19H,1-4H3/b6-5+/t10-,12-,13+/m1/s1
InChIKeyDBLCNQSTCJQFQA-BJEXPOHKSA-N
XLogP2.01
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol?
The IUPAC name of (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol (CID 101427612) is (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol?
The canonical SMILES for (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)/C=C/c1nccs1.
What is the InChIKey of (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol?
The InChIKey is DBLCNQSTCJQFQA-BJEXPOHKSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-9(2)12-14(20-3)18-13(15(17-12)21-4)10(19)5-6-11-16-7-8-22-11/h5-10,12-13,19H,1-4H3/b6-5+/t10-,12-,13+/m1/s1.
What are the key properties of (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol?
(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol has a molecular weight of 323.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 101427612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).