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

C15H19N3O2S — CID 131645342

IUPAC1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1
InChIInChI=1S/C15H19N3O2S/c1-20-10-12-7-17(9-13-6-16-11-18(13)8-12)15(19)5-14-3-2-4-21-14/h2-4,6,11-12H,5,7-10H2,1H3
InChIKeyWFHVLMOBNMZWAX-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.79
Rot. Bonds4

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

1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone (PubChem CID 131645342) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
PubChem CID131645342
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCOCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1
InChIInChI=1S/C15H19N3O2S/c1-20-10-12-7-17(9-13-6-16-11-18(13)8-12)15(19)5-14-3-2-4-21-14/h2-4,6,11-12H,5,7-10H2,1H3
InChIKeyWFHVLMOBNMZWAX-UHFFFAOYSA-N
XLogP1.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 133139829
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
(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
[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
CID 97474798
(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
1-[5-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-thiophen-2-ylethanone
CID 131646829
[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97475308
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 133142164
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
1-[(7S)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97468528
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone (CID 131645342) is 1-[6-(methoxymethyl)-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-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone is COCC1CN(C(=O)Cc2cccs2)Cc2cncn2C1.
What is the InChIKey of 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is WFHVLMOBNMZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-20-10-12-7-17(9-13-6-16-11-18(13)8-12)15(19)5-14-3-2-4-21-14/h2-4,6,11-12H,5,7-10H2,1H3.
What are the key properties of 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone?
1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 305.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 131645342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).