1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone

C18H22ClN5OS — CID 8860837

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22ClN5OS/c19-14-7-3-8-15(11-14)24-18(20-21-22-24)26-12-17(25)23-10-4-6-13-5-1-2-9-16(13)23/h3,7-8,11,13,16H,1-2,4-6,9-10,12H2/t13-,16+/m0/s1
InChIKeyCBHJFORYDNODHL-XJKSGUPXSA-N
MW391.93 g/mol
LogP3.59
Rot. Bonds4

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 8860837) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID8860837
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22ClN5OS/c19-14-7-3-8-15(11-14)24-18(20-21-22-24)26-12-17(25)23-10-4-6-13-5-1-2-9-16(13)23/h3,7-8,11,13,16H,1-2,4-6,9-10,12H2/t13-,16+/m0/s1
InChIKeyCBHJFORYDNODHL-XJKSGUPXSA-N
XLogP3.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 78754864
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8858666
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8682845
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
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8861370
N-[3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572586
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone (CID 8860837) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is CBHJFORYDNODHL-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c19-14-7-3-8-15(11-14)24-18(20-21-22-24)26-12-17(25)23-10-4-6-13-5-1-2-9-16(13)23/h3,7-8,11,13,16H,1-2,4-6,9-10,12H2/t13-,16+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 391.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 8860837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).