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

C16H23N3OS — CID 97381695

IUPAC1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCC(C)OCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C16H23N3OS/c1-13(2)20-11-15-16-10-18(9-14-5-3-8-21-14)6-4-7-19(16)12-17-15/h3,5,8,12-13H,4,6-7,9-11H2,1-2H3
InChIKeyOUBJRKQUICKLCV-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.28
Rot. Bonds5

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

1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97381695) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97381695
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCC(C)OCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C16H23N3OS/c1-13(2)20-11-15-16-10-18(9-14-5-3-8-21-14)6-4-7-19(16)12-17-15/h3,5,8,12-13H,4,6-7,9-11H2,1-2H3
InChIKeyOUBJRKQUICKLCV-UHFFFAOYSA-N
XLogP3.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(prop-2-enoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381645
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 51116318
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614
5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 134706201
1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
CID 135117082
2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 46961564

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97381695) is 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is CC(C)OCc1ncn2c1CN(Cc1cccs1)CCC2.
What is the InChIKey of 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is OUBJRKQUICKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-13(2)20-11-15-16-10-18(9-14-5-3-8-21-14)6-4-7-19(16)12-17-15/h3,5,8,12-13H,4,6-7,9-11H2,1-2H3.
What are the key properties of 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 305.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).