1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

C18H21N3O3S — CID 27825004

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21N3O3S/c22-18(9-3-5-15-6-4-14-25-15)20-12-10-19(11-13-20)16-7-1-2-8-17(16)21(23)24/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyYYWXGYQNBFPFCS-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 27825004) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID27825004
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21N3O3S/c22-18(9-3-5-15-6-4-14-25-15)20-12-10-19(11-13-20)16-7-1-2-8-17(16)21(23)24/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyYYWXGYQNBFPFCS-UHFFFAOYSA-N
XLogP3.33
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572551
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 26300667
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46643714
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983
[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51311705
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 27825004) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is YYWXGYQNBFPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(9-3-5-15-6-4-14-25-15)20-12-10-19(11-13-20)16-7-1-2-8-17(16)21(23)24/h1-2,4,6-8,14H,3,5,9-13H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 359.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 27825004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).