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

C18H22N2OS2 — CID 97374129

IUPAC(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CN2CC[C@]3(CC(=O)N(c4ccc(C)s4)C3)C2)s1
InChIInChI=1S/C18H22N2OS2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17/h3-6H,7-12H2,1-2H3/t18-/m0/s1
InChIKeySMAGSQOPVFRBNK-SFHVURJKSA-N
MW346.52 g/mol
LogP4.06
Rot. Bonds3

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

(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374129) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97374129
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CN2CC[C@]3(CC(=O)N(c4ccc(C)s4)C3)C2)s1
InChIInChI=1S/C18H22N2OS2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17/h3-6H,7-12H2,1-2H3/t18-/m0/s1
InChIKeySMAGSQOPVFRBNK-SFHVURJKSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.06
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-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 97374129) is (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(CN2CC[C@]3(CC(=O)N(c4ccc(C)s4)C3)C2)s1.
What is the InChIKey of (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is SMAGSQOPVFRBNK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17/h3-6H,7-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 346.52 g/mol, XLogP of 4.06, 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-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).