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

C17H23N3OS2 — CID 124802851

IUPAC(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@H]3CN(Cc4ccsc4)C[C@H]3C2)cs1
InChIInChI=1S/C17H23N3OS2/c1-13-18-16(12-23-13)9-19-3-4-21-17-10-20(8-15(17)7-19)6-14-2-5-22-11-14/h2,5,11-12,15,17H,3-4,6-10H2,1H3/t15-,17+/m1/s1
InChIKeyOBCJJMWLNIFXNY-WBVHZDCISA-N
MW349.53 g/mol
LogP2.85
Rot. Bonds4

About (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124802851) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124802851
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name(5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@H]3CN(Cc4ccsc4)C[C@H]3C2)cs1
InChIInChI=1S/C17H23N3OS2/c1-13-18-16(12-23-13)9-19-3-4-21-17-10-20(8-15(17)7-19)6-14-2-5-22-11-14/h2,5,11-12,15,17H,3-4,6-10H2,1H3/t15-,17+/m1/s1
InChIKeyOBCJJMWLNIFXNY-WBVHZDCISA-N
XLogP2.85
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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 (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124802851) is (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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-(thiophen-3-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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1nc(CN2CCO[C@H]3CN(Cc4ccsc4)C[C@H]3C2)cs1.
What is the InChIKey of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is OBCJJMWLNIFXNY-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-13-18-16(12-23-13)9-19-3-4-21-17-10-20(8-15(17)7-19)6-14-2-5-22-11-14/h2,5,11-12,15,17H,3-4,6-10H2,1H3/t15-,17+/m1/s1.
What are the key properties of (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 349.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124802851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).