[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone

C25H38N4O5S — CID 92689521

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)CC2)c1C
InChIInChI=1S/C25H38N4O5S/c1-20-5-3-7-23(21(20)2)26-13-15-27(16-14-26)24(30)22-6-4-10-29(19-22)35(31,32)28-11-8-25(9-12-28)33-17-18-34-25/h3,5,7,22H,4,6,8-19H2,1-2H3/t22-/m0/s1
InChIKeyQBYDQCDVBDOJNZ-QFIPXVFZSA-N
MW506.67 g/mol
LogP1.75
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone (PubChem CID 92689521) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone
PubChem CID92689521
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)CC2)c1C
InChIInChI=1S/C25H38N4O5S/c1-20-5-3-7-23(21(20)2)26-13-15-27(16-14-26)24(30)22-6-4-10-29(19-22)35(31,32)28-11-8-25(9-12-28)33-17-18-34-25/h3,5,7,22H,4,6,8-19H2,1-2H3/t22-/m0/s1
InChIKeyQBYDQCDVBDOJNZ-QFIPXVFZSA-N
XLogP1.75
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone (CID 92689521) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone is Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone?
The InChIKey is QBYDQCDVBDOJNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-20-5-3-7-23(21(20)2)26-13-15-27(16-14-26)24(30)22-6-4-10-29(19-22)35(31,32)28-11-8-25(9-12-28)33-17-18-34-25/h3,5,7,22H,4,6,8-19H2,1-2H3/t22-/m0/s1.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone has a molecular weight of 506.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 92689521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).