methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate

C23H31N3O4S — CID 3865024

IUPACmethyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=S)NCC(=O)OC)C2
InChIInChI=1S/C23H31N3O4S/c1-3-30-19-7-5-4-6-18(19)8-9-20(27)25-13-10-23(11-14-25)12-15-26(17-23)22(31)24-16-21(28)29-2/h4-9H,3,10-17H2,1-2H3,(H,24,31)
InChIKeyYPNIRINDVMHNGX-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.46
Rot. Bonds6

About methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate

methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate (PubChem CID 3865024) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
PubChem CID3865024
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Namemethyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=S)NCC(=O)OC)C2
InChIInChI=1S/C23H31N3O4S/c1-3-30-19-7-5-4-6-18(19)8-9-20(27)25-13-10-23(11-14-25)12-15-26(17-23)22(31)24-16-21(28)29-2/h4-9H,3,10-17H2,1-2H3,(H,24,31)
InChIKeyYPNIRINDVMHNGX-UHFFFAOYSA-N
XLogP2.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74229091
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3315070
3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
CID 3773312
(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 6243471
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 42925478
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate (CID 3865024) is methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate is CCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=S)NCC(=O)OC)C2.
What is the InChIKey of methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate?
The InChIKey is YPNIRINDVMHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-30-19-7-5-4-6-18(19)8-9-20(27)25-13-10-23(11-14-25)12-15-26(17-23)22(31)24-16-21(28)29-2/h4-9H,3,10-17H2,1-2H3,(H,24,31).
What are the key properties of methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate?
methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate has a molecular weight of 445.59 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate is sourced from PubChem (CID 3865024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).