N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide

C26H23ClN4O3S — CID 17274561

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C26H23ClN4O3S/c27-23-21-7-4-8-22(31(33)34)24(21)35-25(23)26(32)28-19-9-11-20(12-10-19)30-15-13-29(14-16-30)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,28,32)
InChIKeyYCRNJNQDMONGHD-UHFFFAOYSA-N
MW507.02 g/mol
LogP6.04
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17274561) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
PubChem CID17274561
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C26H23ClN4O3S/c27-23-21-7-4-8-22(31(33)34)24(21)35-25(23)26(32)28-19-9-11-20(12-10-19)30-15-13-29(14-16-30)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,28,32)
InChIKeyYCRNJNQDMONGHD-UHFFFAOYSA-N
XLogP6.04
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
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'}

Analyze N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide 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

3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358633
3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17118246
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 1302365
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 5026183
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide (CID 17274561) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YCRNJNQDMONGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-23-21-7-4-8-22(31(33)34)24(21)35-25(23)26(32)28-19-9-11-20(12-10-19)30-15-13-29(14-16-30)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,28,32).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 507.02 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).