N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide

C19H23N5O7S2 — CID 42999200

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C19H23N5O7S2/c1-13-11-17(21-31-13)20-19(26)14(2)32-12-18(25)22-7-9-23(10-8-22)33(29,30)16-6-4-3-5-15(16)24(27)28/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,21,26)
InChIKeyNSBBXMAUFJWFCN-UHFFFAOYSA-N
MW497.56 g/mol
LogP1.48
Rot. Bonds8

About N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide (PubChem CID 42999200) has the molecular formula C19H23N5O7S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
PubChem CID42999200
Molecular FormulaC19H23N5O7S2
Molecular Weight497.56 g/mol
Exact Mass497.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C19H23N5O7S2/c1-13-11-17(21-31-13)20-19(26)14(2)32-12-18(25)22-7-9-23(10-8-22)33(29,30)16-6-4-3-5-15(16)24(27)28/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,21,26)
InChIKeyNSBBXMAUFJWFCN-UHFFFAOYSA-N
XLogP1.48
TPSA155.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43002731
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 9152457
(2S)-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 31468642
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 8641811
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
CID 55395035
1-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 119349491
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 119648218
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55904445
2-[4-(2-fluoro-6-nitrophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 47075567

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide (CID 42999200) is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide is Cc1cc(NC(=O)C(C)SCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
The InChIKey is NSBBXMAUFJWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O7S2/c1-13-11-17(21-31-13)20-19(26)14(2)32-12-18(25)22-7-9-23(10-8-22)33(29,30)16-6-4-3-5-15(16)24(27)28/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,21,26).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide has a molecular weight of 497.56 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 42999200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).