1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C16H21N5OS — CID 17475815

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C16H21N5OS/c22-15(20-9-3-6-12-5-1-2-7-13(12)20)11-21-18-16(17-19-21)14-8-4-10-23-14/h4,8,10,12-13H,1-3,5-7,9,11H2
InChIKeyMZBFNVCNQOJMSQ-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.58
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 17475815) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID17475815
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C16H21N5OS/c22-15(20-9-3-6-12-5-1-2-7-13(12)20)11-21-18-16(17-19-21)14-8-4-10-23-14/h4,8,10,12-13H,1-3,5-7,9,11H2
InChIKeyMZBFNVCNQOJMSQ-UHFFFAOYSA-N
XLogP2.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144444
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 115966127
1-(2-methylmorpholin-4-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 51074753
N-(cyclopropylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 856765
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 98706638
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47010546
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
2-[cyclopropyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 60827025
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8575407
3-[2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 110224951
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 41113139
[(2R)-oxolan-2-yl]-[4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-1-yl]methanone
CID 9111092

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 17475815) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2cccs2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is MZBFNVCNQOJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c22-15(20-9-3-6-12-5-1-2-7-13(12)20)11-21-18-16(17-19-21)14-8-4-10-23-14/h4,8,10,12-13H,1-3,5-7,9,11H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 331.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 17475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).