[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone

C22H30N4O6S — CID 25328346

IUPAC[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H30N4O6S/c27-21(24-10-12-25(13-11-24)22(28)18-7-14-33(31,32)16-18)17-5-6-19(20(15-17)26(29)30)23-8-3-1-2-4-9-23/h5-6,15,18H,1-4,7-14,16H2/t18-/m1/s1
InChIKeyCOFZTLGSEAWSKX-GOSISDBHSA-N
MW478.57 g/mol
LogP1.69
Rot. Bonds4

About [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone

[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone (PubChem CID 25328346) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
PubChem CID25328346
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H30N4O6S/c27-21(24-10-12-25(13-11-24)22(28)18-7-14-33(31,32)16-18)17-5-6-19(20(15-17)26(29)30)23-8-3-1-2-4-9-23/h5-6,15,18H,1-4,7-14,16H2/t18-/m1/s1
InChIKeyCOFZTLGSEAWSKX-GOSISDBHSA-N
XLogP1.69
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 30832943
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144

Frequently Asked Questions

What is the IUPAC name of [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone (CID 25328346) is [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone is O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is COFZTLGSEAWSKX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4O6S/c27-21(24-10-12-25(13-11-24)22(28)18-7-14-33(31,32)16-18)17-5-6-19(20(15-17)26(29)30)23-8-3-1-2-4-9-23/h5-6,15,18H,1-4,7-14,16H2/t18-/m1/s1.
What are the key properties of [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone?
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 25328346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).