2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole

C25H37N3O3S2 — CID 69437672

IUPAC2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)CC2)s1
InChIInChI=1S/C25H37N3O3S2/c1-19(2)18-31-23-8-6-5-7-22(23)17-27-13-9-25(10-14-27)11-15-28(16-12-25)33(29,30)24-20(3)26-21(4)32-24/h5-8,19H,9-18H2,1-4H3
InChIKeyZOZZIVOEWLWIJP-UHFFFAOYSA-N
MW491.72 g/mol
LogP4.86
Rot. Bonds7

About 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole

2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole (PubChem CID 69437672) has the molecular formula C25H37N3O3S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
PubChem CID69437672
Molecular FormulaC25H37N3O3S2
Molecular Weight491.72 g/mol
Exact Mass491.23
IUPAC Name2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
SMILESCc1nc(C)c(S(=O)(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)CC2)s1
InChIInChI=1S/C25H37N3O3S2/c1-19(2)18-31-23-8-6-5-7-22(23)17-27-13-9-25(10-14-27)11-15-28(16-12-25)33(29,30)24-20(3)26-21(4)32-24/h5-8,19H,9-18H2,1-4H3
InChIKeyZOZZIVOEWLWIJP-UHFFFAOYSA-N
XLogP4.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 71925959
4-[[4-(1-Benzylpiperidin-4-yl)oxy-2-fluoro-5-methylphenyl]sulfonylmethyl]-1,3-thiazole
CID 147295180
2,4-dimethyl-5-[3-[[(2S)-2-phenylpiperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazole
CID 173326351
2-[2-[(2-Fluorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-sulfonyl chloride
CID 20984025
2-[2-[(4-Fluorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-sulfonyl chloride
CID 20984128
2-[1-(3-Fluoropropylsulfonyl)piperidin-4-yl]-4-(2-methoxyphenyl)-1,3-thiazole
CID 99831172
4-[[4-(1-Benzylpiperidin-4-yl)oxy-2,6-difluoro-3-methylphenyl]sulfonylmethyl]-1,3-thiazole
CID 161589137
4-Methyl-N-[2-(piperidin-1-YL)ethyl]-N-[(2-{[2-(propan-2-YL)phenoxy]methyl}-1,3-thiazol-4-YL)methyl]benzene-1-sulfonamide
CID 46010433
4-Methyl-2-[2-(2-phenylethoxy)phenyl]-1,3-thiazole-5-sulfonyl chloride
CID 20989972
2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide
CID 22438301
N-[[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 22438304
2-[4-[3-(Dimethylamino)propoxy]phenyl]-4-methyl-1,3-thiazole-5-sulfonyl chloride
CID 22683688

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole?
The IUPAC name of 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole (CID 69437672) is 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole.
What is the SMILES notation for 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole?
The canonical SMILES for 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole is Cc1nc(C)c(S(=O)(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)CC2)s1.
What is the InChIKey of 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole?
The InChIKey is ZOZZIVOEWLWIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S2/c1-19(2)18-31-23-8-6-5-7-22(23)17-27-13-9-25(10-14-27)11-15-28(16-12-25)33(29,30)24-20(3)26-21(4)32-24/h5-8,19H,9-18H2,1-4H3.
What are the key properties of 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole?
2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole has a molecular weight of 491.72 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole is sourced from PubChem (CID 69437672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).