3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C19H19N3O6S — CID 46464755

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H19N3O6S/c23-17(5-2-13-1-3-14-15(11-13)28-12-27-14)20-7-9-21(10-8-20)19(24)16-4-6-18(29-16)22(25)26/h1,3-4,6,11H,2,5,7-10,12H2
InChIKeyICVNILWHAHPNCS-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.30
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 46464755) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID46464755
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H19N3O6S/c23-17(5-2-13-1-3-14-15(11-13)28-12-27-14)20-7-9-21(10-8-20)19(24)16-4-6-18(29-16)22(25)26/h1,3-4,6,11H,2,5,7-10,12H2
InChIKeyICVNILWHAHPNCS-UHFFFAOYSA-N
XLogP2.30
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.30
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

3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 55716469
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
3-(1,3-benzodioxol-5-yl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462047
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 46464755) is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is ICVNILWHAHPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c23-17(5-2-13-1-3-14-15(11-13)28-12-27-14)20-7-9-21(10-8-20)19(24)16-4-6-18(29-16)22(25)26/h1,3-4,6,11H,2,5,7-10,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 417.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).