(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one

C17H20N4OS — CID 124795227

IUPAC(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(N2C[C@@H](C)[C@@]3(CCN(c4ccsc4)C3=O)C2)nn1
InChIInChI=1S/C17H20N4OS/c1-12-9-20(15-4-3-13(2)18-19-15)11-17(12)6-7-21(16(17)22)14-5-8-23-10-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3/t12-,17-/m1/s1
InChIKeyBLJSRTDOJYJYQM-SJKOYZFVSA-N
MW328.44 g/mol
LogP2.73
Rot. Bonds2

About (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 124795227) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID124795227
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(N2C[C@@H](C)[C@@]3(CCN(c4ccsc4)C3=O)C2)nn1
InChIInChI=1S/C17H20N4OS/c1-12-9-20(15-4-3-13(2)18-19-15)11-17(12)6-7-21(16(17)22)14-5-8-23-10-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3/t12-,17-/m1/s1
InChIKeyBLJSRTDOJYJYQM-SJKOYZFVSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,9S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471799
(5S,9S)-9-methyl-7-(pyrazine-2-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 124831115
(5S,9S)-9-methyl-7-(oxane-4-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471836
3-methyl-6-(4-methylpiperidin-1-yl)pyridazine
CID 59712116
1-(6-methylpyridazin-3-yl)piperidin-4-one
CID 61314103
4-(6-methylpyridazin-3-yl)thiomorpholine
CID 143735554
(5S,9S)-7-[(3,4-difluorophenyl)methyl]-9-phenyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 155877737
8-(6-methylpyridazin-3-yl)-2-prop-2-enyl-2,8-diazaspiro[4.5]decan-1-one
CID 97449761
1-(6-methylpyridazin-3-yl)piperidin-4-amine
CID 61311173
3-methyl-6-(3-methylpiperazin-1-yl)pyridazine
CID 62478379
7-(pyridazine-4-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118739645
(4R)-8-(6-methylpyridazin-3-yl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97469671

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (CID 124795227) is (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(N2C[C@@H](C)[C@@]3(CCN(c4ccsc4)C3=O)C2)nn1.
What is the InChIKey of (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BLJSRTDOJYJYQM-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-9-20(15-4-3-13(2)18-19-15)11-17(12)6-7-21(16(17)22)14-5-8-23-10-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 328.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-7-(6-methylpyridazin-3-yl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 124795227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).