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

C17H29N3OS — CID 131660761

IUPACN,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
SMILESCN(C)CCN1CCOC2CCN(Cc3cccs3)CCC21
InChIInChI=1S/C17H29N3OS/c1-18(2)9-10-20-11-12-21-17-6-8-19(7-5-16(17)20)14-15-4-3-13-22-15/h3-4,13,16-17H,5-12,14H2,1-2H3
InChIKeyYGYJZNXSFYERDM-UHFFFAOYSA-N
MW323.51 g/mol
LogP1.97
Rot. Bonds5

About 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

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 (PubChem CID 131660761) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID131660761
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC NameN,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
SMILESCN(C)CCN1CCOC2CCN(Cc3cccs3)CCC21
InChIInChI=1S/C17H29N3OS/c1-18(2)9-10-20-11-12-21-17-6-8-19(7-5-16(17)20)14-15-4-3-13-22-15/h3-4,13,16-17H,5-12,14H2,1-2H3
InChIKeyYGYJZNXSFYERDM-UHFFFAOYSA-N
XLogP1.97
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(4aR,9aR)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 124803603
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155833072
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171689933
[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 124801162
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
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
4-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131645182
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124804615
N,N-dimethyl-2-[(6R)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 97373035
[(4aS,8aS)-6-(thiophen-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN1CCOC2CCN(Cc3cccs3)CCC21.
What is the InChIKey of 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?
The InChIKey is YGYJZNXSFYERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-18(2)9-10-20-11-12-21-17-6-8-19(7-5-16(17)20)14-15-4-3-13-22-15/h3-4,13,16-17H,5-12,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 323.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131660761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).