2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

C26H37FN4O3S2 — CID 110162571

IUPAC2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)CCC1(C)C
InChIInChI=1S/C26H37FN4O3S2/c1-19(2)17-36(33,34)31-18-26(10-9-25(31,3)4)11-13-30(14-12-26)15-23(32)29-24-28-22(16-35-24)20-5-7-21(27)8-6-20/h5-8,16,19H,9-15,17-18H2,1-4H3,(H,28,29,32)
InChIKeyJBKRCKKZMUHDRO-UHFFFAOYSA-N
MW536.74 g/mol
LogP4.83
Rot. Bonds7

About 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 110162571) has the molecular formula C26H37FN4O3S2 and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID110162571
Molecular FormulaC26H37FN4O3S2
Molecular Weight536.74 g/mol
Exact Mass536.23
IUPAC Name2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)CCC1(C)C
InChIInChI=1S/C26H37FN4O3S2/c1-19(2)17-36(33,34)31-18-26(10-9-25(31,3)4)11-13-30(14-12-26)15-23(32)29-24-28-22(16-35-24)20-5-7-21(27)8-6-20/h5-8,16,19H,9-15,17-18H2,1-4H3,(H,28,29,32)
InChIKeyJBKRCKKZMUHDRO-UHFFFAOYSA-N
XLogP4.83
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(2,6-dimethylphenyl)acetamide
CID 110162268
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 3218991
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methylpiperidin-1-yl)acetamide
CID 24593653
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 55626130
2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 110162486
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 30254150
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 22197298
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 30736458
2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 110162542
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
2-(3-acetamidopiperidin-1-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 87017765
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 110162571) is 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)CCC1(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JBKRCKKZMUHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O3S2/c1-19(2)17-36(33,34)31-18-26(10-9-25(31,3)4)11-13-30(14-12-26)15-23(32)29-24-28-22(16-35-24)20-5-7-21(27)8-6-20/h5-8,16,19H,9-15,17-18H2,1-4H3,(H,28,29,32).
What are the key properties of 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 536.74 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(2-methylpropylsulfonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 110162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).