7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one

C21H26N4O2S — CID 175642466

IUPAC7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1ccnc1SCC(=O)N1CCC2(CCN(CCc3ccccc3)C2=O)C1
InChIInChI=1S/C21H26N4O2S/c1-23-14-10-22-20(23)28-15-18(26)25-13-9-21(16-25)8-12-24(19(21)27)11-7-17-5-3-2-4-6-17/h2-6,10,14H,7-9,11-13,15-16H2,1H3
InChIKeyUNYMYRFAVASPRN-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.21
Rot. Bonds6

About 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one

7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 175642466) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID175642466
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1ccnc1SCC(=O)N1CCC2(CCN(CCc3ccccc3)C2=O)C1
InChIInChI=1S/C21H26N4O2S/c1-23-14-10-22-20(23)28-15-18(26)25-13-9-21(16-25)8-12-24(19(21)27)11-7-17-5-3-2-4-6-17/h2-6,10,14H,7-9,11-13,15-16H2,1H3
InChIKeyUNYMYRFAVASPRN-UHFFFAOYSA-N
XLogP2.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

2-(2-phenylethyl)-7-[2-(pyridin-3-ylamino)acetyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 175641180
2-(2-hydroxyacetyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119069763
7-[6-(dimethylamino)pyridine-3-carbonyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641011
2-(2-phenylethyl)-7-(2,4,5-trimethoxybenzoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175642991
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
(5S)-7-(3-phenylpropyl)-2-(2-pyridin-2-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42197713
7-(2-phenylethyl)-2-[3-(tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56904394
2-(2-phenylethyl)-7-(1-piperidin-1-ylcyclohexanecarbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641271
7-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175643902
7-(2-methylquinoline-6-carbonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175646411
(5S)-7-(2-hydroxyethyl)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97124266
(5R)-2-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126446329

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 175642466) is 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one is Cn1ccnc1SCC(=O)N1CCC2(CCN(CCc3ccccc3)C2=O)C1.
What is the InChIKey of 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is UNYMYRFAVASPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-23-14-10-22-20(23)28-15-18(26)25-13-9-21(16-25)8-12-24(19(21)27)11-7-17-5-3-2-4-6-17/h2-6,10,14H,7-9,11-13,15-16H2,1H3.
What are the key properties of 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 398.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 175642466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).