(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one

C17H20N2OS2 — CID 97374123

IUPAC(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(Cc4ccsc4)C3)CC2=O)s1
InChIInChI=1S/C17H20N2OS2/c1-13-2-3-16(22-13)19-12-17(8-15(19)20)5-6-18(11-17)9-14-4-7-21-10-14/h2-4,7,10H,5-6,8-9,11-12H2,1H3/t17-/m0/s1
InChIKeyNACFCVGINLBSGX-KRWDZBQOSA-N
MW332.49 g/mol
LogP3.75
Rot. Bonds3

About (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one

(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374123) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97374123
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(Cc4ccsc4)C3)CC2=O)s1
InChIInChI=1S/C17H20N2OS2/c1-13-2-3-16(22-13)19-12-17(8-15(19)20)5-6-18(11-17)9-14-4-7-21-10-14/h2-4,7,10H,5-6,8-9,11-12H2,1H3/t17-/m0/s1
InChIKeyNACFCVGINLBSGX-KRWDZBQOSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one (CID 97374123) is (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(N2C[C@@]3(CCN(Cc4ccsc4)C3)CC2=O)s1.
What is the InChIKey of (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is NACFCVGINLBSGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-13-2-3-16(22-13)19-12-17(8-15(19)20)5-6-18(11-17)9-14-4-7-21-10-14/h2-4,7,10H,5-6,8-9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-2-(5-methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 332.49 g/mol, XLogP of 3.75, 3 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-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).