[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone

C15H23N3O2S — CID 97474666

IUPAC[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone
SMILESCOC[C@@H]1CN(C(=O)C2CCSCC2)Cc2cncn2C1
InChIInChI=1S/C15H23N3O2S/c1-20-10-12-7-17(9-14-6-16-11-18(14)8-12)15(19)13-2-4-21-5-3-13/h6,11-13H,2-5,7-10H2,1H3/t12-/m1/s1
InChIKeyATPPBNLUIQRHET-GFCCVEGCSA-N
MW309.44 g/mol
LogP1.63
Rot. Bonds3

About [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone

[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone (PubChem CID 97474666) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone
PubChem CID97474666
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone
SMILESCOC[C@@H]1CN(C(=O)C2CCSCC2)Cc2cncn2C1
InChIInChI=1S/C15H23N3O2S/c1-20-10-12-7-17(9-14-6-16-11-18(14)8-12)15(19)13-2-4-21-5-3-13/h6,11-13H,2-5,7-10H2,1H3/t12-/m1/s1
InChIKeyATPPBNLUIQRHET-GFCCVEGCSA-N
XLogP1.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone?
The IUPAC name of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone (CID 97474666) is [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone is COC[C@@H]1CN(C(=O)C2CCSCC2)Cc2cncn2C1.
What is the InChIKey of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone?
The InChIKey is ATPPBNLUIQRHET-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-20-10-12-7-17(9-14-6-16-11-18(14)8-12)15(19)13-2-4-21-5-3-13/h6,11-13H,2-5,7-10H2,1H3/t12-/m1/s1.
What are the key properties of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone?
[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone has a molecular weight of 309.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 97474666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).