[(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

C20H23N5OS2 — CID 51933589

IUPAC[(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
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H23N5OS2/c26-20(16-13-28-19(21-16)15-7-10-27-12-15)24-8-4-5-14(11-24)18-23-22-17-6-2-1-3-9-25(17)18/h7,10,12-14H,1-6,8-9,11H2/t14-/m1/s1
InChIKeyJYOPLHASYNZDEQ-CQSZACIVSA-N
MW413.57 g/mol
LogP4.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 51933589) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID51933589
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name[(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
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H23N5OS2/c26-20(16-13-28-19(21-16)15-7-10-27-12-15)24-8-4-5-14(11-24)18-23-22-17-6-2-1-3-9-25(17)18/h7,10,12-14H,1-6,8-9,11H2/t14-/m1/s1
InChIKeyJYOPLHASYNZDEQ-CQSZACIVSA-N
XLogP4.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
(3-methylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 46549382
azepan-1-yl-[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 8548115
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
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 51938558
(3,4-dihydroxypyrrolidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 106671715
(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
(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
(3,5-dimethylpiperidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 46549349
(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
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51926476

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1csc(-c2ccsc2)n1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of [(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?
The InChIKey is JYOPLHASYNZDEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5OS2/c26-20(16-13-28-19(21-16)15-7-10-27-12-15)24-8-4-5-14(11-24)18-23-22-17-6-2-1-3-9-25(17)18/h7,10,12-14H,1-6,8-9,11H2/t14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 413.57 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 51933589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).