N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C21H26N6O4S — CID 24594668

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H26N6O4S/c28-19(13-24-8-10-25(11-9-24)14-20(29)26-6-1-2-7-26)23-21-22-18(15-32-21)16-4-3-5-17(12-16)27(30)31/h3-5,12,15H,1-2,6-11,13-14H2,(H,22,23,28)
InChIKeyLLQWLENIWTXYMO-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.90
Rot. Bonds7

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 24594668) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID24594668
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H26N6O4S/c28-19(13-24-8-10-25(11-9-24)14-20(29)26-6-1-2-7-26)23-21-22-18(15-32-21)16-4-3-5-17(12-16)27(30)31/h3-5,12,15H,1-2,6-11,13-14H2,(H,22,23,28)
InChIKeyLLQWLENIWTXYMO-UHFFFAOYSA-N
XLogP1.90
TPSA111.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.90
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'}

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Related Compounds

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680355
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 24594668) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is LLQWLENIWTXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c28-19(13-24-8-10-25(11-9-24)14-20(29)26-6-1-2-7-26)23-21-22-18(15-32-21)16-4-3-5-17(12-16)27(30)31/h3-5,12,15H,1-2,6-11,13-14H2,(H,22,23,28).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24594668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).