(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C18H29N3O2S — CID 97423109

IUPAC(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1csc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C18H29N3O2S/c1-14-13-24-18(19-14)12-21-10-16-9-20(4-7-23-17(16)11-21)8-15-2-5-22-6-3-15/h13,15-17H,2-12H2,1H3/t16-,17+/m0/s1
InChIKeyNMZIYJQVZFQJSZ-DLBZAZTESA-N
MW351.52 g/mol
LogP2.01
Rot. Bonds4

About (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97423109) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97423109
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1csc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C18H29N3O2S/c1-14-13-24-18(19-14)12-21-10-16-9-20(4-7-23-17(16)11-21)8-15-2-5-22-6-3-15/h13,15-17H,2-12H2,1H3/t16-,17+/m0/s1
InChIKeyNMZIYJQVZFQJSZ-DLBZAZTESA-N
XLogP2.01
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97423109) is (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1csc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)n1.
What is the InChIKey of (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is NMZIYJQVZFQJSZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14-13-24-18(19-14)12-21-10-16-9-20(4-7-23-17(16)11-21)8-15-2-5-22-6-3-15/h13,15-17H,2-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 351.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97423109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).