(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione

C26H26ClN3O4S — CID 126377915

IUPAC(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26ClN3O4S/c1-33-24-16-21(15-23(27)25(24)34-18-20-7-9-22(10-8-20)30(31)32)26(35)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyUAQZPNBIORIMRZ-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.33
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione (PubChem CID 126377915) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
PubChem CID126377915
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
SMILESCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26ClN3O4S/c1-33-24-16-21(15-23(27)25(24)34-18-20-7-9-22(10-8-20)30(31)32)26(35)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyUAQZPNBIORIMRZ-UHFFFAOYSA-N
XLogP5.33
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione 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

(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
CID 3496942
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1286183
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione (CID 126377915) is (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione is COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione?
The InChIKey is UAQZPNBIORIMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-33-24-16-21(15-23(27)25(24)34-18-20-7-9-22(10-8-20)30(31)32)26(35)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione has a molecular weight of 512.03 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 126377915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).