N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

C26H25N5O4S — CID 17115937

IUPACN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25N5O4S/c1-18-7-8-20(17-23(18)31(34)35)24(32)28-26(36)27-21-9-11-22(12-10-21)29-13-15-30(16-14-29)25(33)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,27,28,32,36)
InChIKeyBLCQVNNCFPGDIE-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.99
Rot. Bonds5

About N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 17115937) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID17115937
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25N5O4S/c1-18-7-8-20(17-23(18)31(34)35)24(32)28-26(36)27-21-9-11-22(12-10-21)29-13-15-30(16-14-29)25(33)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,27,28,32,36)
InChIKeyBLCQVNNCFPGDIE-UHFFFAOYSA-N
XLogP3.99
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
CID 2084129
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 17115937) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is BLCQVNNCFPGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-18-7-8-20(17-23(18)31(34)35)24(32)28-26(36)27-21-9-11-22(12-10-21)29-13-15-30(16-14-29)25(33)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,27,28,32,36).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 503.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 17115937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).