(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one

C19H22N2OS — CID 90016770

IUPAC(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1cscc1-c1cccc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)c1
InChIInChI=1S/C19H22N2OS/c1-13-11-23-12-16(13)14-4-3-5-15(10-14)17-6-7-19(20-17)8-9-21(2)18(19)22/h3-5,10-12,17,20H,6-9H2,1-2H3/t17-,19-/m0/s1
InChIKeyDSPRVFNHJSIYEK-HKUYNNGSSA-N
MW326.47 g/mol
LogP3.75
Rot. Bonds2

About (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one

(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 90016770) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID90016770
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1cscc1-c1cccc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)c1
InChIInChI=1S/C19H22N2OS/c1-13-11-23-12-16(13)14-4-3-5-15(10-14)17-6-7-19(20-17)8-9-21(2)18(19)22/h3-5,10-12,17,20H,6-9H2,1-2H3/t17-,19-/m0/s1
InChIKeyDSPRVFNHJSIYEK-HKUYNNGSSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one (CID 90016770) is (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one is Cc1cscc1-c1cccc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)c1.
What is the InChIKey of (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is DSPRVFNHJSIYEK-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13-11-23-12-16(13)14-4-3-5-15(10-14)17-6-7-19(20-17)8-9-21(2)18(19)22/h3-5,10-12,17,20H,6-9H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 326.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 90016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).