N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine

C17H29N3O2S — CID 118747259

IUPACN,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1ccsc1)CCO2
InChIInChI=1S/C17H29N3O2S/c1-18(2)4-5-19-6-8-21-15-17(13-19)14-20(7-9-22-17)11-16-3-10-23-12-16/h3,10,12H,4-9,11,13-15H2,1-2H3
InChIKeyGAOWKCAYUZYYON-UHFFFAOYSA-N
MW339.50 g/mol
LogP1.21
Rot. Bonds5

About N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine

N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine (PubChem CID 118747259) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
PubChem CID118747259
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC NameN,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1ccsc1)CCO2
InChIInChI=1S/C17H29N3O2S/c1-18(2)4-5-19-6-8-21-15-17(13-19)14-20(7-9-22-17)11-16-3-10-23-12-16/h3,10,12H,4-9,11,13-15H2,1-2H3
InChIKeyGAOWKCAYUZYYON-UHFFFAOYSA-N
XLogP1.21
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(6R)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 97373035
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721
2-(2-methoxyethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131647411
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374524
1-[(6R)-4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372386
2-methyl-4-(thiophen-3-ylmethyl)morpholine-2-carboxamide
CID 110268312
[2-methyl-4-(thiophen-3-ylmethyl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 110268314
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452047
(6R)-11-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372753
(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472060

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine (CID 118747259) is N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine is CN(C)CCN1CCOCC2(C1)CN(Cc1ccsc1)CCO2.
What is the InChIKey of N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine?
The InChIKey is GAOWKCAYUZYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-18(2)4-5-19-6-8-21-15-17(13-19)14-20(7-9-22-17)11-16-3-10-23-12-16/h3,10,12H,4-9,11,13-15H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine?
N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine has a molecular weight of 339.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine is sourced from PubChem (CID 118747259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).