2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one

C17H22N4OS — CID 118745134

IUPAC2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)s1
InChIInChI=1S/C17H22N4OS/c1-13-3-4-15(23-13)11-20-7-5-17(12-20)6-8-21(16(17)22)14-9-18-19(2)10-14/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyKGBZDPZHHREVHB-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.42
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one

2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 118745134) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID118745134
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)s1
InChIInChI=1S/C17H22N4OS/c1-13-3-4-15(23-13)11-20-7-5-17(12-20)6-8-21(16(17)22)14-9-18-19(2)10-14/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyKGBZDPZHHREVHB-UHFFFAOYSA-N
XLogP2.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 118745134) is 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)s1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is KGBZDPZHHREVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-3-4-15(23-13)11-20-7-5-17(12-20)6-8-21(16(17)22)14-9-18-19(2)10-14/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118745134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).