2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine

C17H28N2O2S — CID 124809784

IUPAC2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccs1
InChIInChI=1S/C17H28N2O2S/c1-18(2)7-9-20-13-14-5-6-16-17(14)21-10-8-19(16)12-15-4-3-11-22-15/h3-4,11,14,16-17H,5-10,12-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyTZDISLJCDSEHBM-XIRDDKMYSA-N
MW324.49 g/mol
LogP2.31
Rot. Bonds7

About 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine

2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 124809784) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
PubChem CID124809784
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccs1
InChIInChI=1S/C17H28N2O2S/c1-18(2)7-9-20-13-14-5-6-16-17(14)21-10-8-19(16)12-15-4-3-11-22-15/h3-4,11,14,16-17H,5-10,12-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyTZDISLJCDSEHBM-XIRDDKMYSA-N
XLogP2.31
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[[(4aR,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124809783
2-[[(4aS,7S,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124800569
2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124812149
[(4aS,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98821640
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129
N-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 124792814
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
N-[[(4aR,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 97378175
N,N-dimethyl-2-[7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanamine
CID 131660761
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
(4aS,7S,7aR)-4-(1H-pyrrol-2-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124790816
(4aR,7S,7aR)-7-(1,3-thiazol-2-ylmethoxymethyl)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124799019

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine (CID 124809784) is 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccs1.
What is the InChIKey of 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is TZDISLJCDSEHBM-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-18(2)7-9-20-13-14-5-6-16-17(14)21-10-8-19(16)12-15-4-3-11-22-15/h3-4,11,14,16-17H,5-10,12-13H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 324.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 124809784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).