N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide

C21H24N4O4S — CID 30458589

IUPACN-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-30-17-7-8-19(25(28)29)18(13-17)21(27)24-11-9-23(10-12-24)15-20(26)22-14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)
InChIKeyNFZDEYKITYBPNF-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.39
Rot. Bonds7

About N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide (PubChem CID 30458589) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide
PubChem CID30458589
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-30-17-7-8-19(25(28)29)18(13-17)21(27)24-11-9-23(10-12-24)15-20(26)22-14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)
InChIKeyNFZDEYKITYBPNF-UHFFFAOYSA-N
XLogP2.39
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
2-[4-(2-aminobenzoyl)piperazin-1-yl]-N-benzylacetamide;dihydrochloride
CID 119946370
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide (CID 30458589) is N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is NFZDEYKITYBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-30-17-7-8-19(25(28)29)18(13-17)21(27)24-11-9-23(10-12-24)15-20(26)22-14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,26).
What are the key properties of N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 30458589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).