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

C22H31N5O3S2 — CID 42024911

IUPAC[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H31N5O3S2/c28-22(17-9-13-26(14-10-17)32(29,30)20-8-5-15-31-20)25-11-4-6-18(16-25)21-24-23-19-7-2-1-3-12-27(19)21/h5,8,15,17-18H,1-4,6-7,9-14,16H2/t18-/m0/s1
InChIKeyRBPQFBNMRSDZEL-SFHVURJKSA-N
MW477.66 g/mol
LogP2.87
Rot. Bonds4

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

[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 42024911) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID42024911
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC Name[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H31N5O3S2/c28-22(17-9-13-26(14-10-17)32(29,30)20-8-5-15-31-20)25-11-4-6-18(16-25)21-24-23-19-7-2-1-3-12-27(19)21/h5,8,15,17-18H,1-4,6-7,9-14,16H2/t18-/m0/s1
InChIKeyRBPQFBNMRSDZEL-SFHVURJKSA-N
XLogP2.87
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
[(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
(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 55555916
(4-pyridin-4-ylpiperidin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 46362695
(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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
(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

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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 42024911) is [(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is RBPQFBNMRSDZEL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c28-22(17-9-13-26(14-10-17)32(29,30)20-8-5-15-31-20)25-11-4-6-18(16-25)21-24-23-19-7-2-1-3-12-27(19)21/h5,8,15,17-18H,1-4,6-7,9-14,16H2/t18-/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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 477.66 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 42024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).