1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone

C17H21N3O2S — CID 97462305

IUPAC1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
SMILESC=CCOC[C@H]1CN(C(=O)Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19-5-4-18-16(19)11-20(10-15)17(21)8-14-3-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2/t15-/m1/s1
InChIKeyLYTNAVCMSXFYTH-OAHLLOKOSA-N
MW331.44 g/mol
LogP2.35
Rot. Bonds6

About 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone

1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone (PubChem CID 97462305) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
PubChem CID97462305
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
SMILESC=CCOC[C@H]1CN(C(=O)Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19-5-4-18-16(19)11-20(10-15)17(21)8-14-3-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2/t15-/m1/s1
InChIKeyLYTNAVCMSXFYTH-OAHLLOKOSA-N
XLogP2.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462312
(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462310
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 124964544
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
1-[6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 134069031
cyclopropyl-[6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 134069030
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrazin-2-ylmethanone
CID 97462351
(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462407
2-ethoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131661278
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone (CID 97462305) is 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone is C=CCOC[C@H]1CN(C(=O)Cc2ccsc2)Cc2nccn2C1.
What is the InChIKey of 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone?
The InChIKey is LYTNAVCMSXFYTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19-5-4-18-16(19)11-20(10-15)17(21)8-14-3-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2/t15-/m1/s1.
What are the key properties of 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone?
1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97462305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).