N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

C21H16ClN3O5 — CID 23770310

IUPACN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3Cl)nc2c1
InChIInChI=1S/C21H16ClN3O5/c1-11(2)12-3-6-17-16(9-12)24-21(30-17)14-10-13(4-5-15(14)22)23-20(26)18-7-8-19(29-18)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyHGEVQWNGSLEGCW-UHFFFAOYSA-N
MW425.83 g/mol
LogP6.03
Rot. Bonds5

About N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 23770310) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID23770310
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(C)c1ccc2oc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3Cl)nc2c1
InChIInChI=1S/C21H16ClN3O5/c1-11(2)12-3-6-17-16(9-12)24-21(30-17)14-10-13(4-5-15(14)22)23-20(26)18-7-8-19(29-18)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyHGEVQWNGSLEGCW-UHFFFAOYSA-N
XLogP6.03
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 56.03
H-Bond Donors ≤ 51
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'}

Analyze N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-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-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
N-(2-ethyl-1,3-benzoxazol-5-yl)-5-nitrofuran-2-carboxamide
CID 60556890
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2718775
N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4536017
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335768
5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17127606
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 23849697
5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314348
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23994777
5-(2,5-dichlorophenyl)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17318735

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 23770310) is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is CC(C)c1ccc2oc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3Cl)nc2c1.
What is the InChIKey of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is HGEVQWNGSLEGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-11(2)12-3-6-17-16(9-12)24-21(30-17)14-10-13(4-5-15(14)22)23-20(26)18-7-8-19(29-18)25(27)28/h3-11H,1-2H3,(H,23,26).
What are the key properties of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 23770310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).