2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

C16H22N4O5S — CID 120788398

IUPAC2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1)C1CCOCC1
InChIInChI=1S/C16H22N4O5S/c17-14(11-3-9-25-10-4-11)16(22)19-7-5-18(6-8-19)15(21)12-1-2-13(26-12)20(23)24/h1-2,11,14H,3-10,17H2
InChIKeyBBBZSOAFPDCKFQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone

2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120788398) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120788398
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1)C1CCOCC1
InChIInChI=1S/C16H22N4O5S/c17-14(11-3-9-25-10-4-11)16(22)19-7-5-18(6-8-19)15(21)12-1-2-13(26-12)20(23)24/h1-2,11,14H,3-10,17H2
InChIKeyBBBZSOAFPDCKFQ-UHFFFAOYSA-N
XLogP0.69
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
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

[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
2-amino-2-(oxan-4-yl)-1-[4-(thieno[3,2-b]furan-5-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120794511
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120790448
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 120788398) is 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is BBBZSOAFPDCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c17-14(11-3-9-25-10-4-11)16(22)19-7-5-18(6-8-19)15(21)12-1-2-13(26-12)20(23)24/h1-2,11,14H,3-10,17H2.
What are the key properties of 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone?
2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 382.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120788398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).