1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone

C17H26N2O3S — CID 97385846

IUPAC1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@H]1CC[C@]2(COCCN(C(=O)Cc3cccs3)C2)O1
InChIInChI=1S/C17H26N2O3S/c1-18(2)11-14-5-6-17(22-14)12-19(7-8-21-13-17)16(20)10-15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyYYJCYROHAKEEQE-PBHICJAKSA-N
MW338.47 g/mol
LogP1.63
Rot. Bonds4

About 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone

1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone (PubChem CID 97385846) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
PubChem CID97385846
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
SMILESCN(C)C[C@H]1CC[C@]2(COCCN(C(=O)Cc3cccs3)C2)O1
InChIInChI=1S/C17H26N2O3S/c1-18(2)11-14-5-6-17(22-14)12-19(7-8-21-13-17)16(20)10-15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyYYJCYROHAKEEQE-PBHICJAKSA-N
XLogP1.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818113
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131669528
1-[2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131642573
1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869325
[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 124816715
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
1-[(6S)-11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-thiophen-2-ylethanone
CID 97494383
2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131663642
1-[7-(furan-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N,N-dimethylmethanamine
CID 131660008

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone (CID 97385846) is 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone is CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)Cc3cccs3)C2)O1.
What is the InChIKey of 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone?
The InChIKey is YYJCYROHAKEEQE-PBHICJAKSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-18(2)11-14-5-6-17(22-14)12-19(7-8-21-13-17)16(20)10-15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone?
1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone has a molecular weight of 338.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97385846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).