[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone

C17H22N4OS — CID 31403281

IUPAC[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H22N4OS/c22-17(14-7-10-23-12-14)20-8-4-5-13(11-20)16-19-18-15-6-2-1-3-9-21(15)16/h7,10,12-13H,1-6,8-9,11H2/t13-/m0/s1
InChIKeySIQXYRKLUQWEPJ-ZDUSSCGKSA-N
MW330.46 g/mol
LogP3.09
Rot. Bonds2

About [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone

[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 31403281) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID31403281
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H22N4OS/c22-17(14-7-10-23-12-14)20-8-4-5-13(11-20)16-19-18-15-6-2-1-3-9-21(15)16/h7,10,12-13H,1-6,8-9,11H2/t13-/m0/s1
InChIKeySIQXYRKLUQWEPJ-ZDUSSCGKSA-N
XLogP3.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 51933589
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55488823
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
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
[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 31403281) is [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is SIQXYRKLUQWEPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(14-7-10-23-12-14)20-8-4-5-13(11-20)16-19-18-15-6-2-1-3-9-21(15)16/h7,10,12-13H,1-6,8-9,11H2/t13-/m0/s1.
What are the key properties of [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 330.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 31403281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).