(5aS,8aS)-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 97420364

IUPAC(5aS,8aS)-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+/m0/s1
InChIKeyYSOSOXIOUQFBHX-DZGCQCFKSA-N
MW350.51 g/mol
LogP2.24
Rot. Bonds4

About (5aS,8aS)-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

(5aS,8aS)-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 97420364) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (5aS,8aS)-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(5aS,8aS)-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 CID97420364
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name(5aS,8aS)-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+/m0/s1
InChIKeyYSOSOXIOUQFBHX-DZGCQCFKSA-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 (5aS,8aS)-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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-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 (5aS,8aS)-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 97420364) is (5aS,8aS)-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 (5aS,8aS)-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 (5aS,8aS)-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 (5aS,8aS)-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-DZGCQCFKSA-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+/m0/s1.
What are the key properties of (5aS,8aS)-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?
(5aS,8aS)-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 (5aS,8aS)-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 97420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).