1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C16H21N3OS — CID 97381645

IUPAC1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C16H21N3OS/c1-2-8-20-12-15-16-11-18(10-14-5-3-9-21-14)6-4-7-19(16)13-17-15/h2-3,5,9,13H,1,4,6-8,10-12H2
InChIKeyCNPXURCCNLQGON-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.05
Rot. Bonds6

About 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97381645) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97381645
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C16H21N3OS/c1-2-8-20-12-15-16-11-18(10-14-5-3-9-21-14)6-4-7-19(16)13-17-15/h2-3,5,9,13H,1,4,6-8,10-12H2
InChIKeyCNPXURCCNLQGON-UHFFFAOYSA-N
XLogP3.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.05
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-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381695
1-methyl-3-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155857263
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 51116318
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97371548
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
1-(thiophen-2-ylmethyl)piperazine
CID 566208
9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97381645) is 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is C=CCOCc1ncn2c1CN(Cc1cccs1)CCC2.
What is the InChIKey of 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is CNPXURCCNLQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-8-20-12-15-16-11-18(10-14-5-3-9-21-14)6-4-7-19(16)13-17-15/h2-3,5,9,13H,1,4,6-8,10-12H2.
What are the key properties of 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 303.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).