[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

C20H22N4O5S2 — CID 46465219

IUPAC[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cccs1)N1CCCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)C1
InChIInChI=1S/C20H22N4O5S2/c25-18(14-3-1-7-23(13-14)19(26)15-4-2-12-30-15)21-8-10-22(11-9-21)20(27)16-5-6-17(31-16)24(28)29/h2,4-6,12,14H,1,3,7-11,13H2
InChIKeyAKMYGMMJEHSZBH-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.55
Rot. Bonds4

About [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 46465219) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
PubChem CID46465219
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cccs1)N1CCCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)C1
InChIInChI=1S/C20H22N4O5S2/c25-18(14-3-1-7-23(13-14)19(26)15-4-2-12-30-15)21-8-10-22(11-9-21)20(27)16-5-6-17(31-16)24(28)29/h2,4-6,12,14H,1,3,7-11,13H2
InChIKeyAKMYGMMJEHSZBH-UHFFFAOYSA-N
XLogP2.55
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.55
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

[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 43053394
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 25348569
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[4-(2-methylpropyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 134034140
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
N-[1-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]piperidin-4-yl]benzamide
CID 42892598
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715816
(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784230
(3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784232

Frequently Asked Questions

What is the IUPAC name of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (CID 46465219) is [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is O=C(c1cccs1)N1CCCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)C1.
What is the InChIKey of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is AKMYGMMJEHSZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c25-18(14-3-1-7-23(13-14)19(26)15-4-2-12-30-15)21-8-10-22(11-9-21)20(27)16-5-6-17(31-16)24(28)29/h2,4-6,12,14H,1,3,7-11,13H2.
What are the key properties of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 46465219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).