N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C22H33N5O5S — CID 55447119

IUPACN-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H33N5O5S/c1-4-25(5-2)20(28)16-24-10-12-26(13-11-24)22(30)19(9-14-33-3)23-21(29)17-7-6-8-18(15-17)27(31)32/h6-8,15,19H,4-5,9-14,16H2,1-3H3,(H,23,29)
InChIKeyAJVZKMADRQYSFX-UHFFFAOYSA-N
MW479.60 g/mol
LogP1.46
Rot. Bonds11

About N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 55447119) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID55447119
Molecular FormulaC22H33N5O5S
Molecular Weight479.60 g/mol
Exact Mass479.22
IUPAC NameN-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H33N5O5S/c1-4-25(5-2)20(28)16-24-10-12-26(13-11-24)22(30)19(9-14-33-3)23-21(29)17-7-6-8-18(15-17)27(31)32/h6-8,15,19H,4-5,9-14,16H2,1-3H3,(H,23,29)
InChIKeyAJVZKMADRQYSFX-UHFFFAOYSA-N
XLogP1.46
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.46
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'}

Analyze N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide 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

N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 55447119) is N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CCN(CC)C(=O)CN1CCN(C(=O)C(CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is AJVZKMADRQYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-4-25(5-2)20(28)16-24-10-12-26(13-11-24)22(30)19(9-14-33-3)23-21(29)17-7-6-8-18(15-17)27(31)32/h6-8,15,19H,4-5,9-14,16H2,1-3H3,(H,23,29).
What are the key properties of N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 479.60 g/mol, XLogP of 1.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55447119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).