2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H26N2S — CID 79939013

IUPAC2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)C(c1cccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C16H26N2S/c1-13(2)16(15-7-4-11-19-15)18-10-5-9-17-8-3-6-14(17)12-18/h4,7,11,13-14,16H,3,5-6,8-10,12H2,1-2H3
InChIKeyQAIKWJSUISUQGD-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939013) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939013
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)C(c1cccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C16H26N2S/c1-13(2)16(15-7-4-11-19-15)18-10-5-9-17-8-3-6-14(17)12-18/h4,7,11,13-14,16H,3,5-6,8-10,12H2,1-2H3
InChIKeyQAIKWJSUISUQGD-UHFFFAOYSA-N
XLogP3.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-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

2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926162
3-methyl-2-(1-thiophen-2-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939451
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(5-chlorothiophen-2-yl)propan-2-amine
CID 63150324
2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79939420
3-ethyl-2-(1-thiophen-2-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939374
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylpropan-2-amine
CID 79940901
[1-(2-methyl-1-thiophen-2-ylpropyl)pyrrolidin-2-yl]methanamine
CID 115311559
[1-(2-amino-1-thiophen-2-ylpropyl)piperidin-3-yl]methanol
CID 55021860
2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986474
3-tert-butyl-1-(2-methyl-1-thiophen-2-ylpropyl)piperazine
CID 64952508
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
1-cyclopropyl-4-(dithiophen-2-ylmethyl)piperidine
CID 20575168

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939013) is 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC(C)C(c1cccs1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QAIKWJSUISUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(2)16(15-7-4-11-19-15)18-10-5-9-17-8-3-6-14(17)12-18/h4,7,11,13-14,16H,3,5-6,8-10,12H2,1-2H3.
What are the key properties of 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 278.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).