N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C29H38N6O4S — CID 43913870

IUPACN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C29H38N6O4S/c1-20-11-13-33(14-12-20)25-10-9-23(35(38)39)19-24(25)26(36)31-28(40)30-21-5-7-22(8-6-21)32-15-17-34(18-16-32)27(37)29(2,3)4/h5-10,19-20H,11-18H2,1-4H3,(H2,30,31,36,40)
InChIKeyVRIBTKWJCKYTMU-UHFFFAOYSA-N
MW566.73 g/mol
LogP4.65
Rot. Bonds5

About N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 43913870) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID43913870
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC NameN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C29H38N6O4S/c1-20-11-13-33(14-12-20)25-10-9-23(35(38)39)19-24(25)26(36)31-28(40)30-21-5-7-22(8-6-21)32-15-17-34(18-16-32)27(37)29(2,3)4/h5-10,19-20H,11-18H2,1-4H3,(H2,30,31,36,40)
InChIKeyVRIBTKWJCKYTMU-UHFFFAOYSA-N
XLogP4.65
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43914593
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 43913908
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 43913870) is N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is VRIBTKWJCKYTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-20-11-13-33(14-12-20)25-10-9-23(35(38)39)19-24(25)26(36)31-28(40)30-21-5-7-22(8-6-21)32-15-17-34(18-16-32)27(37)29(2,3)4/h5-10,19-20H,11-18H2,1-4H3,(H2,30,31,36,40).
What are the key properties of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 566.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 43913870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).