N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide

C26H25N5O5S — CID 17334336

IUPACN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C26H25N5O5S/c1-36-21-12-6-18(7-13-21)25(33)30-16-14-29(15-17-30)20-10-8-19(9-11-20)27-26(37)28-24(32)22-4-2-3-5-23(22)31(34)35/h2-13H,14-17H2,1H3,(H2,27,28,32,37)
InChIKeyILWAHHMMLATMNX-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.69
Rot. Bonds6

About N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide

N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17334336) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17334336
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC NameN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C26H25N5O5S/c1-36-21-12-6-18(7-13-21)25(33)30-16-14-29(15-17-30)20-10-8-19(9-11-20)27-26(37)28-24(32)22-4-2-3-5-23(22)31(34)35/h2-13H,14-17H2,1H3,(H2,27,28,32,37)
InChIKeyILWAHHMMLATMNX-UHFFFAOYSA-N
XLogP3.69
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.69
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

2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17115937
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 3425703
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide (CID 17334336) is N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is ILWAHHMMLATMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-36-21-12-6-18(7-13-21)25(33)30-16-14-29(15-17-30)20-10-8-19(9-11-20)27-26(37)28-24(32)22-4-2-3-5-23(22)31(34)35/h2-13H,14-17H2,1H3,(H2,27,28,32,37).
What are the key properties of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 519.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17334336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).