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

C19H33N5O2S — CID 97185106

IUPAC3-[(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
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)C1
InChIInChI=1S/C19H33N5O2S/c1-15-11-16(2)13-23(12-15)27(25,26)22-9-6-7-17(14-22)19-21-20-18-8-4-3-5-10-24(18)19/h15-17H,3-14H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyAHERFHRMOYAMNW-ZACQAIPSSA-N
MW395.57 g/mol
LogP2.41
Rot. Bonds3

About 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

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 (PubChem CID 97185106) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID97185106
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name3-[(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
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)C1
InChIInChI=1S/C19H33N5O2S/c1-15-11-16(2)13-23(12-15)27(25,26)22-9-6-7-17(14-22)19-21-20-18-8-4-3-5-10-24(18)19/h15-17H,3-14H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyAHERFHRMOYAMNW-ZACQAIPSSA-N
XLogP2.41
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
CID 94061099
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
3,5-dimethyl-1-pyrrolidin-1-ylsulfonylpiperidine
CID 60723835
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 75373960
(1-propylsulfonylpiperidin-3-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55683596
3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 124628392
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
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
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)C1.
What is the InChIKey of 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?
The InChIKey is AHERFHRMOYAMNW-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-15-11-16(2)13-23(12-15)27(25,26)22-9-6-7-17(14-22)19-21-20-18-8-4-3-5-10-24(18)19/h15-17H,3-14H2,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.57 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97185106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).