(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C18H24N4OS — CID 97403395

IUPAC(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESc1cncc(CN2CCO[C@@H]3CN(Cc4nccs4)CC[C@@H]3C2)c1
InChIInChI=1S/C18H24N4OS/c1-2-15(10-19-4-1)11-22-7-8-23-17-13-21(6-3-16(17)12-22)14-18-20-5-9-24-18/h1-2,4-5,9-10,16-17H,3,6-8,11-14H2/t16-,17-/m1/s1
InChIKeyJIXMCNDVOQNPME-IAGOWNOFSA-N
MW344.48 g/mol
LogP2.26
Rot. Bonds4

About (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 97403395) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID97403395
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESc1cncc(CN2CCO[C@@H]3CN(Cc4nccs4)CC[C@@H]3C2)c1
InChIInChI=1S/C18H24N4OS/c1-2-15(10-19-4-1)11-22-7-8-23-17-13-21(6-3-16(17)12-22)14-18-20-5-9-24-18/h1-2,4-5,9-10,16-17H,3,6-8,11-14H2/t16-,17-/m1/s1
InChIKeyJIXMCNDVOQNPME-IAGOWNOFSA-N
XLogP2.26
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

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Related Compounds

(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
(5aS,9aR)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124779495
(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124783368
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
2-[[3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 127246448
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155840275
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
1-[(5aS,8aS)-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 97420350
(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 129378896

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 97403395) is (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is c1cncc(CN2CCO[C@@H]3CN(Cc4nccs4)CC[C@@H]3C2)c1.
What is the InChIKey of (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is JIXMCNDVOQNPME-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-15(10-19-4-1)11-22-7-8-23-17-13-21(6-3-16(17)12-22)14-18-20-5-9-24-18/h1-2,4-5,9-10,16-17H,3,6-8,11-14H2/t16-,17-/m1/s1.
What are the key properties of (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 344.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 97403395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).