[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

C38H46N6O9S3 — CID 157185477

IUPAC[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)O)=NO3)cc1.Cc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)c4cccs4)CC3)C2)CC1
InChIInChI=1S/C23H28N4O4S2.C15H18N2O5S/c1-18-5-2-3-6-20(18)25-12-14-26(15-13-25)22(28)19-17-23(31-24-19)8-10-27(11-9-23)33(29,30)21-7-4-16-32-21;1-11-2-4-12(5-3-11)23(20,21)17-8-6-15(7-9-17)10-13(14(18)19)16-22-15/h2-7,16H,8-15,17H2,1H3;2-5H,6-10H2,1H3,(H,18,19)
InChIKeyAPBLNSGHTBYAQQ-UHFFFAOYSA-N
MW827.02 g/mol
LogP4.08
Rot. Bonds7

About [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 157185477) has the molecular formula C38H46N6O9S3 and a molecular weight of 827.02 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID157185477
Molecular FormulaC38H46N6O9S3
Molecular Weight827.02 g/mol
Exact Mass826.25
IUPAC Name[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)O)=NO3)cc1.Cc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)c4cccs4)CC3)C2)CC1
InChIInChI=1S/C23H28N4O4S2.C15H18N2O5S/c1-18-5-2-3-6-20(18)25-12-14-26(15-13-25)22(28)19-17-23(31-24-19)8-10-27(11-9-23)33(29,30)21-7-4-16-32-21;1-11-2-4-12(5-3-11)23(20,21)17-8-6-15(7-9-17)10-13(14(18)19)16-22-15/h2-7,16H,8-15,17H2,1H3;2-5H,6-10H2,1H3,(H,18,19)
InChIKeyAPBLNSGHTBYAQQ-UHFFFAOYSA-N
XLogP4.08
TPSA178.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.02
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid with MolForge

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Related Compounds

8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67394620
[4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone
CID 10229611
[4-(dimethylamino)piperidin-1-yl]-[(5R)-7-thiophen-2-ylsulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]methanone
CID 97491439
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
(5R)-N-methyl-N-propan-2-yl-7-thiophen-2-ylsulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491293
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393654
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393191
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 157185477) is [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)O)=NO3)cc1.Cc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)c4cccs4)CC3)C2)CC1.
What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is APBLNSGHTBYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2.C15H18N2O5S/c1-18-5-2-3-6-20(18)25-12-14-26(15-13-25)22(28)19-17-23(31-24-19)8-10-27(11-9-23)33(29,30)21-7-4-16-32-21;1-11-2-4-12(5-3-11)23(20,21)17-8-6-15(7-9-17)10-13(14(18)19)16-22-15/h2-7,16H,8-15,17H2,1H3;2-5H,6-10H2,1H3,(H,18,19).
What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 827.02 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 157185477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).