1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone

C17H28N4O2S — CID 97403399

IUPAC1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CN(C)C)CC[C@@H]3C2)cs1
InChIInChI=1S/C17H28N4O2S/c1-13-18-15(12-24-13)9-20-6-7-23-16-10-21(5-4-14(16)8-20)17(22)11-19(2)3/h12,14,16H,4-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyAKNOHOAGEBHRDH-GDBMZVCRSA-N
MW352.50 g/mol
LogP1.06
Rot. Bonds4

About 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone

1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone (PubChem CID 97403399) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone
PubChem CID97403399
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CN(C)C)CC[C@@H]3C2)cs1
InChIInChI=1S/C17H28N4O2S/c1-13-18-15(12-24-13)9-20-6-7-23-16-10-21(5-4-14(16)8-20)17(22)11-19(2)3/h12,14,16H,4-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyAKNOHOAGEBHRDH-GDBMZVCRSA-N
XLogP1.06
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone (CID 97403399) is 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone is Cc1nc(CN2CCO[C@@H]3CN(C(=O)CN(C)C)CC[C@@H]3C2)cs1.
What is the InChIKey of 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone?
The InChIKey is AKNOHOAGEBHRDH-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-13-18-15(12-24-13)9-20-6-7-23-16-10-21(5-4-14(16)8-20)17(22)11-19(2)3/h12,14,16H,4-11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone?
1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone has a molecular weight of 352.50 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 97403399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).