2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C17H28N2S — CID 79926162

IUPAC2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC(C)C(c1cccs1)N1CCCN2CCCCC2C1
InChIInChI=1S/C17H28N2S/c1-14(2)17(16-8-5-12-20-16)19-11-6-10-18-9-4-3-7-15(18)13-19/h5,8,12,14-15,17H,3-4,6-7,9-11,13H2,1-2H3
InChIKeySKMGIHUZSGQJFQ-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.01
Rot. Bonds3

About 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926162) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926162
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC(C)C(c1cccs1)N1CCCN2CCCCC2C1
InChIInChI=1S/C17H28N2S/c1-14(2)17(16-8-5-12-20-16)19-11-6-10-18-9-4-3-7-15(18)13-19/h5,8,12,14-15,17H,3-4,6-7,9-11,13H2,1-2H3
InChIKeySKMGIHUZSGQJFQ-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939013
3-methyl-2-(1-thiophen-2-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939451
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1-thiophen-2-ylethanamine
CID 113279450
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-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 63167661
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)propan-2-amine
CID 79916945
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(furan-2-yl)propan-2-amine
CID 79931767
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-fluorophenyl)propan-2-amine
CID 79916473
3-ethyl-2-(1-thiophen-2-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939374
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
2-[1-(5-methylthiophen-2-yl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929608
3-tert-butyl-1-(2-methyl-1-thiophen-2-ylpropyl)piperazine
CID 64952508

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 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) is 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CC(C)C(c1cccs1)N1CCCN2CCCCC2C1.
What is the InChIKey of 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is SKMGIHUZSGQJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-14(2)17(16-8-5-12-20-16)19-11-6-10-18-9-4-3-7-15(18)13-19/h5,8,12,14-15,17H,3-4,6-7,9-11,13H2,1-2H3.
What are the key properties of 2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(2-methyl-1-thiophen-2-ylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 292.49 g/mol, XLogP of 4.01, 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)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).