1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone

C18H25N3O2S — CID 133139829

IUPAC1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCC(C)COCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1
InChIInChI=1S/C18H25N3O2S/c1-14(2)11-23-12-15-8-20(10-16-7-19-13-21(16)9-15)18(22)6-17-4-3-5-24-17/h3-5,7,13-15H,6,8-12H2,1-2H3
InChIKeyVCSBXXBEBBHLSD-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.82
Rot. Bonds6

About 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone

1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone (PubChem CID 133139829) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
PubChem CID133139829
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCC(C)COCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1
InChIInChI=1S/C18H25N3O2S/c1-14(2)11-23-12-15-8-20(10-16-7-19-13-21(16)9-15)18(22)6-17-4-3-5-24-17/h3-5,7,13-15H,6,8-12H2,1-2H3
InChIKeyVCSBXXBEBBHLSD-UHFFFAOYSA-N
XLogP2.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 131645342
1-[(7S)-1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97368331
(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131649055
2-(1-benzothiophen-3-yl)-1-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97477420
1-[5-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-thiophen-2-ylethanone
CID 131646829
(E)-1-[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97474926
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 133142164
1-[(7S)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97468528
(6S)-N,N-dimethyl-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-sulfonamide
CID 97477864
1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 97474682
2-cyclopropyl-1-[(6S)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97474718
1-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 131663263

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone (CID 133139829) is 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone is CC(C)COCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1.
What is the InChIKey of 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is VCSBXXBEBBHLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(2)11-23-12-15-8-20(10-16-7-19-13-21(16)9-15)18(22)6-17-4-3-5-24-17/h3-5,7,13-15H,6,8-12H2,1-2H3.
What are the key properties of 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 347.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 133139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).