N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide

C44H38N8O7S — CID 157245813

IUPACN-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(NC(=O)c2cccc3c2OCO3)cc1.Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS.C15H14N2O3.C14H12N2O3/c16-11-6-8-12(9-7-11)17-15(20)14-13(18-19-21-14)10-4-2-1-3-5-10;1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;15-9-4-6-10(7-5-9)16-14(17)11-2-1-3-12-13(11)19-8-18-12/h1-9H,16H2,(H,17,20);2-9H,16H2,1H3,(H,17,19);1-7H,8,15H2,(H,16,17)
InChIKeyAVTCQFPHWQMANH-UHFFFAOYSA-N
MW822.90 g/mol
LogP7.74
Rot. Bonds8

About N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide

N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide (PubChem CID 157245813) has the molecular formula C44H38N8O7S and a molecular weight of 822.90 g/mol. Its IUPAC name is N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide
PubChem CID157245813
Molecular FormulaC44H38N8O7S
Molecular Weight822.90 g/mol
Exact Mass822.26
IUPAC NameN-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(NC(=O)c2cccc3c2OCO3)cc1.Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS.C15H14N2O3.C14H12N2O3/c16-11-6-8-12(9-7-11)17-15(20)14-13(18-19-21-14)10-4-2-1-3-5-10;1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;15-9-4-6-10(7-5-9)16-14(17)11-2-1-3-12-13(11)19-8-18-12/h1-9H,16H2,(H,17,20);2-9H,16H2,1H3,(H,17,19);1-7H,8,15H2,(H,16,17)
InChIKeyAVTCQFPHWQMANH-UHFFFAOYSA-N
XLogP7.74
TPSA235.90 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid
CID 70187586
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747200
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
N-(4-chlorophenyl)-4-phenylthiadiazole-5-carboxamide
CID 2767935
N-(4-bromophenyl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747027
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
N-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 18280337
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide (CID 157245813) is N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide is CC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(NC(=O)c2cccc3c2OCO3)cc1.Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1.
What is the InChIKey of N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide?
The InChIKey is AVTCQFPHWQMANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS.C15H14N2O3.C14H12N2O3/c16-11-6-8-12(9-7-11)17-15(20)14-13(18-19-21-14)10-4-2-1-3-5-10;1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;15-9-4-6-10(7-5-9)16-14(17)11-2-1-3-12-13(11)19-8-18-12/h1-9H,16H2,(H,17,20);2-9H,16H2,1H3,(H,17,19);1-7H,8,15H2,(H,16,17).
What are the key properties of N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide?
N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide has a molecular weight of 822.90 g/mol, XLogP of 7.74, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide is sourced from PubChem (CID 157245813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).