[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

C27H34N4O4S — CID 91208450

IUPAC[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(c5ccc(C)cc5C)CC4)NO3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-20-4-7-23(8-5-20)36(33,34)31-12-10-27(11-13-31)19-24(28-35-27)26(32)30-16-14-29(15-17-30)25-9-6-21(2)18-22(25)3/h4-9,18-19,28H,10-17H2,1-3H3
InChIKeyBCAYYXYXBLBILX-UHFFFAOYSA-N
MW510.66 g/mol
LogP2.90
Rot. Bonds4

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 91208450) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
PubChem CID91208450
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(c5ccc(C)cc5C)CC4)NO3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-20-4-7-23(8-5-20)36(33,34)31-12-10-27(11-13-31)19-24(28-35-27)26(32)30-16-14-29(15-17-30)25-9-6-21(2)18-22(25)3/h4-9,18-19,28H,10-17H2,1-3H3
InChIKeyBCAYYXYXBLBILX-UHFFFAOYSA-N
XLogP2.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 91208450) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(c5ccc(C)cc5C)CC4)NO3)CC2)cc1.
What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The InChIKey is BCAYYXYXBLBILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-20-4-7-23(8-5-20)36(33,34)31-12-10-27(11-13-31)19-24(28-35-27)26(32)30-16-14-29(15-17-30)25-9-6-21(2)18-22(25)3/h4-9,18-19,28H,10-17H2,1-3H3.
What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone has a molecular weight of 510.66 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is sourced from PubChem (CID 91208450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).