1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone

C19H21N7O3S2 — CID 24572551

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N7O3S2/c27-18(14-31-19-20-21-22-25(19)8-7-15-4-3-13-30-15)24-11-9-23(10-12-24)16-5-1-2-6-17(16)26(28)29/h1-6,13H,7-12,14H2
InChIKeyFSQYKAWIYMKESO-UHFFFAOYSA-N
MW459.56 g/mol
LogP2.33
Rot. Bonds8

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 24572551) has the molecular formula C19H21N7O3S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID24572551
Molecular FormulaC19H21N7O3S2
Molecular Weight459.56 g/mol
Exact Mass459.11
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N7O3S2/c27-18(14-31-19-20-21-22-25(19)8-7-15-4-3-13-30-15)24-11-9-23(10-12-24)16-5-1-2-6-17(16)26(28)29/h1-6,13H,7-12,14H2
InChIKeyFSQYKAWIYMKESO-UHFFFAOYSA-N
XLogP2.33
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572572
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567573
1-(4-chlorophenyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 17394088
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559303

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone (CID 24572551) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1CCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is FSQYKAWIYMKESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S2/c27-18(14-31-19-20-21-22-25(19)8-7-15-4-3-13-30-15)24-11-9-23(10-12-24)16-5-1-2-6-17(16)26(28)29/h1-6,13H,7-12,14H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 459.56 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 24572551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).