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

C17H23N3OS2 — CID 97420362

IUPAC(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@@H]3CN(Cc4cccs4)C[C@@H]3C2)cs1
InChIInChI=1S/C17H23N3OS2/c1-13-18-15(12-23-13)9-19-4-5-21-17-11-20(8-14(17)7-19)10-16-3-2-6-22-16/h2-3,6,12,14,17H,4-5,7-11H2,1H3/t14-,17+/m0/s1
InChIKeyAFWDPCZABPOWMA-WMLDXEAASA-N
MW349.53 g/mol
LogP2.85
Rot. Bonds4

About (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-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-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420362) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-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-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420362
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1nc(CN2CCO[C@@H]3CN(Cc4cccs4)C[C@@H]3C2)cs1
InChIInChI=1S/C17H23N3OS2/c1-13-18-15(12-23-13)9-19-4-5-21-17-11-20(8-14(17)7-19)10-16-3-2-6-22-16/h2-3,6,12,14,17H,4-5,7-11H2,1H3/t14-,17+/m0/s1
InChIKeyAFWDPCZABPOWMA-WMLDXEAASA-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 (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Related Compounds

(5aS,8aS)-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 97420363
N,N-dimethyl-1-[(2S)-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]morpholin-2-yl]methanamine
CID 95346789
(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023391
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828505
2-(4-Methyl-1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)morpholine
CID 68606232
2-Methyl-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 45801718
N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine
CID 46987786
1-(oxolan-2-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 47035019
4-[[4-(Oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 47053558
2,6-Dimethyl-4-[[1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]morpholine
CID 47810515
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)ethanamine
CID 51077070
1-[(2S)-oxolan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 52230335

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-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-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420362) is (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1nc(CN2CCO[C@@H]3CN(Cc4cccs4)C[C@@H]3C2)cs1.
What is the InChIKey of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is AFWDPCZABPOWMA-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-13-18-15(12-23-13)9-19-4-5-21-17-11-20(8-14(17)7-19)10-16-3-2-6-22-16/h2-3,6,12,14,17H,4-5,7-11H2,1H3/t14-,17+/m0/s1.
What are the key properties of (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-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-(thiophen-2-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 (5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).