2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C19H23N3OS — CID 131643293

IUPAC2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(Cc4nccs4)C3)C2=O)c1
InChIInChI=1S/C19H23N3OS/c1-15-3-2-4-16(11-15)12-22-9-6-19(18(22)23)5-8-21(14-19)13-17-20-7-10-24-17/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3
InChIKeyMBISJWLHZXUBSE-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.08
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131643293) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131643293
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(Cc4nccs4)C3)C2=O)c1
InChIInChI=1S/C19H23N3OS/c1-15-3-2-4-16(11-15)12-22-9-6-19(18(22)23)5-8-21(14-19)13-17-20-7-10-24-17/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3
InChIKeyMBISJWLHZXUBSE-UHFFFAOYSA-N
XLogP3.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373884
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
(5R)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373838
(5R)-2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 29002413
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
7-[(3-methylphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205279
2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118744004
7-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131659144
(5R)-2-[(3-methylphenyl)methyl]-7-(6-methyl-2-pyridinyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97385757
(5R)-7-(5-ethylpyrimidin-2-yl)-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451540
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 131643293) is 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1cccc(CN2CCC3(CCN(Cc4nccs4)C3)C2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MBISJWLHZXUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-15-3-2-4-16(11-15)12-22-9-6-19(18(22)23)5-8-21(14-19)13-17-20-7-10-24-17/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 341.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131643293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).