N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide

C21H19ClN4O4S — CID 46668578

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13(27)23-10-2-3-14-4-6-15(7-5-14)19-12-31-21(24-19)25-20(28)17-9-8-16(26(29)30)11-18(17)22/h4-9,11-12H,2-3,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyOTDBDPFRXQZCKF-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.69
Rot. Bonds8

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide (PubChem CID 46668578) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide
PubChem CID46668578
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13(27)23-10-2-3-14-4-6-15(7-5-14)19-12-31-21(24-19)25-20(28)17-9-8-16(26(29)30)11-18(17)22/h4-9,11-12H,2-3,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyOTDBDPFRXQZCKF-UHFFFAOYSA-N
XLogP4.69
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide 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

2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46820400
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 112816807
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55382259
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083
4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 112773146
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 112773417
2-chloro-4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4826312

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide (CID 46668578) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide?
The InChIKey is OTDBDPFRXQZCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-13(27)23-10-2-3-14-4-6-15(7-5-14)19-12-31-21(24-19)25-20(28)17-9-8-16(26(29)30)11-18(17)22/h4-9,11-12H,2-3,10H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide has a molecular weight of 458.93 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 46668578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).