(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H26N2O2S — CID 97477637

IUPAC(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOC[C@@H]1CCC2(CCN(C(=O)/C=C/c3cccs3)CC2)N1C
InChIInChI=1S/C18H26N2O2S/c1-19-15(14-22-2)7-8-18(19)9-11-20(12-10-18)17(21)6-5-16-4-3-13-23-16/h3-6,13,15H,7-12,14H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyHHRWPTCXAVWTHU-NFAHFFEMSA-N
MW334.49 g/mol
LogP2.86
Rot. Bonds4

About (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 97477637) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID97477637
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCOC[C@@H]1CCC2(CCN(C(=O)/C=C/c3cccs3)CC2)N1C
InChIInChI=1S/C18H26N2O2S/c1-19-15(14-22-2)7-8-18(19)9-11-20(12-10-18)17(21)6-5-16-4-3-13-23-16/h3-6,13,15H,7-12,14H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyHHRWPTCXAVWTHU-NFAHFFEMSA-N
XLogP2.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97486741
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
2-(methoxymethyl)-N,N,1-trimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 133140590
1-[2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-phenoxypropan-1-one
CID 131650088
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-phenoxypropan-1-one
CID 97477667
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(4,5-dimethylthiophen-2-yl)-[2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131652187
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
cyclohexen-1-yl-[2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 133136236

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 97477637) is (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one is COC[C@@H]1CCC2(CCN(C(=O)/C=C/c3cccs3)CC2)N1C.
What is the InChIKey of (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HHRWPTCXAVWTHU-NFAHFFEMSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-19-15(14-22-2)7-8-18(19)9-11-20(12-10-18)17(21)6-5-16-4-3-13-23-16/h3-6,13,15H,7-12,14H2,1-2H3/b6-5+/t15-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 334.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 97477637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).