pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone

C26H27N3O3S — CID 42213967

IUPACpyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)C1
InChIInChI=1S/C26H27N3O3S/c30-25(20-4-1-9-27-15-20)21-5-2-10-28(17-21)16-19-7-8-23-22(14-19)18-29(11-12-32-23)26(31)24-6-3-13-33-24/h1,3-4,6-9,13-15,21H,2,5,10-12,16-18H2/t21-/m0/s1
InChIKeyJQTQXGWAJMYOQY-NRFANRHFSA-N
MW461.59 g/mol
LogP4.27
Rot. Bonds5

About pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone

pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone (PubChem CID 42213967) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
PubChem CID42213967
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Namepyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)C1
InChIInChI=1S/C26H27N3O3S/c30-25(20-4-1-9-27-15-20)21-5-2-10-28(17-21)16-19-7-8-23-22(14-19)18-29(11-12-32-23)26(31)24-6-3-13-33-24/h1,3-4,6-9,13-15,21H,2,5,10-12,16-18H2/t21-/m0/s1
InChIKeyJQTQXGWAJMYOQY-NRFANRHFSA-N
XLogP4.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 118757635
pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
CID 118759888
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 46394330
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 126462596
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 131646546
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95345095
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone (CID 42213967) is pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone is O=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)C1.
What is the InChIKey of pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is JQTQXGWAJMYOQY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-25(20-4-1-9-27-15-20)21-5-2-10-28(17-21)16-19-7-8-23-22(14-19)18-29(11-12-32-23)26(31)24-6-3-13-33-24/h1,3-4,6-9,13-15,21H,2,5,10-12,16-18H2/t21-/m0/s1.
What are the key properties of pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone?
pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 461.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 42213967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).