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

C16H22N4OS2 — CID 124805166

IUPAC(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@H]3CN(Cc4nccs4)C[C@H]3C2)cs1
InChIInChI=1S/C16H22N4OS2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16/h2,5,11,13,15H,3-4,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyYSOSOXIOUQFBHX-HIFRSBDPSA-N
MW350.51 g/mol
LogP2.24
Rot. Bonds4

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

(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124805166) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124805166
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@H]3CN(Cc4nccs4)C[C@H]3C2)cs1
InChIInChI=1S/C16H22N4OS2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16/h2,5,11,13,15H,3-4,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyYSOSOXIOUQFBHX-HIFRSBDPSA-N
XLogP2.24
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124805166) is (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1nc(CN2CCO[C@H]3CN(Cc4nccs4)C[C@H]3C2)cs1.
What is the InChIKey of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is YSOSOXIOUQFBHX-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-12-18-14(11-23-12)8-19-3-4-21-15-9-20(7-13(15)6-19)10-16-17-2-5-22-16/h2,5,11,13,15H,3-4,6-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 350.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).