N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine

C17H28N2O2S — CID 98814650

IUPACN,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
SMILESCc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C)CO3)C2)s1
InChIInChI=1S/C17H28N2O2S/c1-14-4-5-16(22-14)10-19-6-7-20-13-17(12-19)8-15(11-21-17)9-18(2)3/h4-5,15H,6-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyFOPSIGWHEHBWMQ-RDJZCZTQSA-N
MW324.49 g/mol
LogP2.23
Rot. Bonds4

About N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine

N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine (PubChem CID 98814650) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
PubChem CID98814650
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
SMILESCc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C)CO3)C2)s1
InChIInChI=1S/C17H28N2O2S/c1-14-4-5-16(22-14)10-19-6-7-20-13-17(12-19)8-15(11-21-17)9-18(2)3/h4-5,15H,6-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyFOPSIGWHEHBWMQ-RDJZCZTQSA-N
XLogP2.23
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine with MolForge

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Related Compounds

1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
CID 98814893
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495057
N-methyl-N-[[(3R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 98814668
N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 155841832
(2R,5R)-7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375481
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
CID 97375228
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine (CID 98814650) is N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine is Cc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C)CO3)C2)s1.
What is the InChIKey of N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine?
The InChIKey is FOPSIGWHEHBWMQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14-4-5-16(22-14)10-19-6-7-20-13-17(12-19)8-15(11-21-17)9-18(2)3/h4-5,15H,6-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine?
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine has a molecular weight of 324.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine is sourced from PubChem (CID 98814650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).