2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C13H20N2S — CID 79932456

IUPAC2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESc1cc(N2CCCN3CCCCC3C2)cs1
InChIInChI=1S/C13H20N2S/c1-2-6-14-7-3-8-15(10-12(14)4-1)13-5-9-16-11-13/h5,9,11-12H,1-4,6-8,10H2
InChIKeyGOCJMVZQYBCGIA-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.81
Rot. Bonds1

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

2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79932456) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79932456
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESc1cc(N2CCCN3CCCCC3C2)cs1
InChIInChI=1S/C13H20N2S/c1-2-6-14-7-3-8-15(10-12(14)4-1)13-5-9-16-11-13/h5,9,11-12H,1-4,6-8,10H2
InChIKeyGOCJMVZQYBCGIA-UHFFFAOYSA-N
XLogP2.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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Related Compounds

N-cyclohexyl-1-thiophen-3-ylpiperidin-3-amine
CID 83999299
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CID 79922742
2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917103
3-phenyl-2-thiophen-3-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79923019
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
1-thiophen-3-ylpyrrolidin-3-amine
CID 65099888
2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79915947
2-(4-bromo-3,5-dimethylphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107579861
2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114223219
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
CID 55166369
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79932456) is 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is c1cc(N2CCCN3CCCCC3C2)cs1.
What is the InChIKey of 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is GOCJMVZQYBCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-6-14-7-3-8-15(10-12(14)4-1)13-5-9-16-11-13/h5,9,11-12H,1-4,6-8,10H2.
What are the key properties of 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 236.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79932456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).