3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C22H32N4O4S — CID 97101028

IUPAC3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C22H32N4O4S/c1-2-29-15-16-30-19-9-11-20(12-10-19)31(27,28)25-13-6-7-18(17-25)22-24-23-21-8-4-3-5-14-26(21)22/h9-12,18H,2-8,13-17H2,1H3/t18-/m1/s1
InChIKeyLNBMKXDQBZXNLL-GOSISDBHSA-N
MW448.59 g/mol
LogP2.99
Rot. Bonds8

About 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 97101028) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID97101028
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCOCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C22H32N4O4S/c1-2-29-15-16-30-19-9-11-20(12-10-19)31(27,28)25-13-6-7-18(17-25)22-24-23-21-8-4-3-5-14-26(21)22/h9-12,18H,2-8,13-17H2,1H3/t18-/m1/s1
InChIKeyLNBMKXDQBZXNLL-GOSISDBHSA-N
XLogP2.99
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71937129
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984624
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962827
[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972213
3-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133292080
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-4-amine
CID 119980269
2-(4-ethoxyphenyl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 92593633
3-[(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 97185106
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715200

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 97101028) is 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCOCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1.
What is the InChIKey of 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is LNBMKXDQBZXNLL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-2-29-15-16-30-19-9-11-20(12-10-19)31(27,28)25-13-6-7-18(17-25)22-24-23-21-8-4-3-5-14-26(21)22/h9-12,18H,2-8,13-17H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 448.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 97101028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).