[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone

C21H27N3O2S — CID 166315965

IUPAC[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone
SMILESCC1(C)SCCN(C(=O)C2CCn3c(cnc3-c3ccccc3)C2)[C@H]1CO
InChIInChI=1S/C21H27N3O2S/c1-21(2)18(14-25)24(10-11-27-21)20(26)16-8-9-23-17(12-16)13-22-19(23)15-6-4-3-5-7-15/h3-7,13,16,18,25H,8-12,14H2,1-2H3/t16?,18-/m0/s1
InChIKeyMGQORYJJRQBNOA-DAFXYXGESA-N
MW385.53 g/mol
LogP2.83
Rot. Bonds3

About [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone

[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone (PubChem CID 166315965) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone
PubChem CID166315965
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone
SMILESCC1(C)SCCN(C(=O)C2CCn3c(cnc3-c3ccccc3)C2)[C@H]1CO
InChIInChI=1S/C21H27N3O2S/c1-21(2)18(14-25)24(10-11-27-21)20(26)16-8-9-23-17(12-16)13-22-19(23)15-6-4-3-5-7-15/h3-7,13,16,18,25H,8-12,14H2,1-2H3/t16?,18-/m0/s1
InChIKeyMGQORYJJRQBNOA-DAFXYXGESA-N
XLogP2.83
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone (CID 166315965) is [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone is CC1(C)SCCN(C(=O)C2CCn3c(cnc3-c3ccccc3)C2)[C@H]1CO.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone?
The InChIKey is MGQORYJJRQBNOA-DAFXYXGESA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-21(2)18(14-25)24(10-11-27-21)20(26)16-8-9-23-17(12-16)13-22-19(23)15-6-4-3-5-7-15/h3-7,13,16,18,25H,8-12,14H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone?
[(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone has a molecular weight of 385.53 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-2,2-dimethylthiomorpholin-4-yl]-(3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)methanone is sourced from PubChem (CID 166315965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).