2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

C17H24N2OS — CID 114627520

IUPAC2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESO=C(CSC1CCNCC1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H24N2OS/c20-17(13-21-16-7-9-18-10-8-16)19-11-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,16,18H,3,6-13H2
InChIKeyVGXNIBGDTYIOEV-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.45
Rot. Bonds3

About 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (PubChem CID 114627520) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Name2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
PubChem CID114627520
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESO=C(CSC1CCNCC1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H24N2OS/c20-17(13-21-16-7-9-18-10-8-16)19-11-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,16,18H,3,6-13H2
InChIKeyVGXNIBGDTYIOEV-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451
1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153181
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
2-piperidin-4-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63153494
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-piperidin-4-ylethanone
CID 54910538
5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)piperidin-2-one
CID 76986559
2-(2-piperidin-4-ylsulfanylacetyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 114627951
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The IUPAC name of 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (CID 114627520) is 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The canonical SMILES for 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is O=C(CSC1CCNCC1)N1CCCc2ccccc2C1.
What is the InChIKey of 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The InChIKey is VGXNIBGDTYIOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(13-21-16-7-9-18-10-8-16)19-11-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,16,18H,3,6-13H2.
What are the key properties of 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone has a molecular weight of 304.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 114627520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).