(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

C19H21N3O7S — CID 46464753

IUPAC(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O7S/c1-27-13-10-12(11-14(28-2)17(13)29-3)18(23)20-6-8-21(9-7-20)19(24)15-4-5-16(30-15)22(25)26/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFBAQAWCWFCHSLS-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.28
Rot. Bonds6

About (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 46464753) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
PubChem CID46464753
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O7S/c1-27-13-10-12(11-14(28-2)17(13)29-3)18(23)20-6-8-21(9-7-20)19(24)15-4-5-16(30-15)22(25)26/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFBAQAWCWFCHSLS-UHFFFAOYSA-N
XLogP2.28
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46464795
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (CID 46464753) is (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc(OC)c1OC.
What is the InChIKey of (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is FBAQAWCWFCHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-27-13-10-12(11-14(28-2)17(13)29-3)18(23)20-6-8-21(9-7-20)19(24)15-4-5-16(30-15)22(25)26/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 435.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46464753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).