[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone

C19H21N3O5S — CID 86894253

IUPAC[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H21N3O5S/c1-13(2)27-15-6-4-3-5-14(15)18(23)20-9-11-21(12-10-20)19(24)16-7-8-17(28-16)22(25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyCHPHTMMSYWWNCD-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.04
Rot. Bonds5

About [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone

[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone (PubChem CID 86894253) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
PubChem CID86894253
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H21N3O5S/c1-13(2)27-15-6-4-3-5-14(15)18(23)20-9-11-21(12-10-20)19(24)16-7-8-17(28-16)22(25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyCHPHTMMSYWWNCD-UHFFFAOYSA-N
XLogP3.04
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[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
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456266
[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 95249563

Frequently Asked Questions

What is the IUPAC name of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone (CID 86894253) is [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccccc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The InChIKey is CHPHTMMSYWWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13(2)27-15-6-4-3-5-14(15)18(23)20-9-11-21(12-10-20)19(24)16-7-8-17(28-16)22(25)26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone has a molecular weight of 403.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 86894253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).