N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C23H21N5O7S — CID 17112025

IUPACN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O7S/c1-34-15-6-7-18(19(14-15)28(32)33)25-10-12-26(13-11-25)23(36)24-22(29)21-9-8-20(35-21)16-4-2-3-5-17(16)27(30)31/h2-9,14H,10-13H2,1H3,(H,24,29,36)
InChIKeyVWQVHKQMKDDXPM-UHFFFAOYSA-N
MW511.52 g/mol
LogP3.61
Rot. Bonds6

About N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17112025) has the molecular formula C23H21N5O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17112025
Molecular FormulaC23H21N5O7S
Molecular Weight511.52 g/mol
Exact Mass511.12
IUPAC NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O7S/c1-34-15-6-7-18(19(14-15)28(32)33)25-10-12-26(13-11-25)23(36)24-22(29)21-9-8-20(35-21)16-4-2-3-5-17(16)27(30)31/h2-9,14H,10-13H2,1H3,(H,24,29,36)
InChIKeyVWQVHKQMKDDXPM-UHFFFAOYSA-N
XLogP3.61
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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'}

Analyze N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-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

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 4234447
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43913297
5-(2-nitrophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111769
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17112025) is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is VWQVHKQMKDDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7S/c1-34-15-6-7-18(19(14-15)28(32)33)25-10-12-26(13-11-25)23(36)24-22(29)21-9-8-20(35-21)16-4-2-3-5-17(16)27(30)31/h2-9,14H,10-13H2,1H3,(H,24,29,36).
What are the key properties of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17112025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).