1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C21H24N6O5S — CID 55670396

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N6O5S/c1-14(28)24-8-10-25(11-9-24)16-5-4-15(13-18(16)27(31)32)20(30)26-7-2-3-17(26)19(29)23-21-22-6-12-33-21/h4-6,12-13,17H,2-3,7-11H2,1H3,(H,22,23,29)
InChIKeyWQAQJXIGNNTCFW-UHFFFAOYSA-N
MW472.53 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55670396) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55670396
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N6O5S/c1-14(28)24-8-10-25(11-9-24)16-5-4-15(13-18(16)27(31)32)20(30)26-7-2-3-17(26)19(29)23-21-22-6-12-33-21/h4-6,12-13,17H,2-3,7-11H2,1H3,(H,22,23,29)
InChIKeyWQAQJXIGNNTCFW-UHFFFAOYSA-N
XLogP1.96
TPSA128.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
1-[4-(2-methylpropanoylamino)benzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55669534
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576503
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
(2S)-1-(3-ethoxybenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 94604846
1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55495228
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(5-nitro-1H-indazole-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60524660
1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 46758046
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55670396) is 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CC(=O)N1CCN(c2ccc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WQAQJXIGNNTCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-14(28)24-8-10-25(11-9-24)16-5-4-15(13-18(16)27(31)32)20(30)26-7-2-3-17(26)19(29)23-21-22-6-12-33-21/h4-6,12-13,17H,2-3,7-11H2,1H3,(H,22,23,29).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55670396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).