(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one

C18H24N2O3S — CID 97374160

IUPAC(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)C4CCOCC4)C3)CC2=O)s1
InChIInChI=1S/C18H24N2O3S/c1-13-2-3-16(24-13)20-12-18(10-15(20)21)6-7-19(11-18)17(22)14-4-8-23-9-5-14/h2-3,14H,4-12H2,1H3/t18-/m0/s1
InChIKeyIIHOMKFOPIPWHW-SFHVURJKSA-N
MW348.47 g/mol
LogP2.44
Rot. Bonds2

About (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one

(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374160) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97374160
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)C4CCOCC4)C3)CC2=O)s1
InChIInChI=1S/C18H24N2O3S/c1-13-2-3-16(24-13)20-12-18(10-15(20)21)6-7-19(11-18)17(22)14-4-8-23-9-5-14/h2-3,14H,4-12H2,1H3/t18-/m0/s1
InChIKeyIIHOMKFOPIPWHW-SFHVURJKSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-Fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131685204
2-(5-Methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155824640
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834947
2-(5-Methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155854740
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131643245
7-(Cyclopropanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131658633
1-[2-(5-Methylthiophen-2-yl)-3-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carbonitrile
CID 134077502
(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374121
(5R)-2-(5-methylthiophen-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374122
(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374129
(5R)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374130
(5S)-7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374148

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one (CID 97374160) is (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(N2C[C@@]3(CCN(C(=O)C4CCOCC4)C3)CC2=O)s1.
What is the InChIKey of (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is IIHOMKFOPIPWHW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-2-3-16(24-13)20-12-18(10-15(20)21)6-7-19(11-18)17(22)14-4-8-23-9-5-14/h2-3,14H,4-12H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 348.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).