N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C22H22ClN5O3S — CID 24593939

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C22H22ClN5O3S/c23-18-6-2-1-5-16(18)13-17-14-24-22(32-17)25-21(29)15-26-9-11-27(12-10-26)19-7-3-4-8-20(19)28(30)31/h1-8,14H,9-13,15H2,(H,24,25,29)
InChIKeyZMTQQTBNHLZPBP-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.06
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 24593939) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID24593939
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C22H22ClN5O3S/c23-18-6-2-1-5-16(18)13-17-14-24-22(32-17)25-21(29)15-26-9-11-27(12-10-26)19-7-3-4-8-20(19)28(30)31/h1-8,14H,9-13,15H2,(H,24,25,29)
InChIKeyZMTQQTBNHLZPBP-UHFFFAOYSA-N
XLogP4.06
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 167794601
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 24594565
2-[4-[2-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43039514
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034757
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
CID 24594996
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 37035145
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoacetamide
CID 2068778
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
3-amino-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119698331

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 24593939) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ncc(Cc2ccccc2Cl)s1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is ZMTQQTBNHLZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-18-6-2-1-5-16(18)13-17-14-24-22(32-17)25-21(29)15-26-9-11-27(12-10-26)19-7-3-4-8-20(19)28(30)31/h1-8,14H,9-13,15H2,(H,24,25,29).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 471.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24593939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).